Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5780. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 19-Jan-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and B oat\chair\chair_ts_opt_hf_321g_reopt_631g_freq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine opt=no eigen ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.54085 -0.35341 -0.15466 C -0.57023 0.47923 -0.13676 H 1.53676 0.04365 -0.16952 H 0.43379 -1.42198 -0.15411 H -0.40209 1.54152 -0.13774 C -1.88379 0.0307 -0.11635 H -2.70862 0.71569 -0.10199 H -2.11181 -1.01878 -0.11401 C 0.54161 -0.9902 1.70973 C -0.7393 -1.52311 1.76818 H 1.41006 -1.61869 1.73199 H 0.69917 0.06982 1.64033 H -0.83613 -2.59208 1.83643 C -1.90317 -0.76694 1.74299 H -2.87046 -1.22729 1.78975 H -1.86755 0.30431 1.67537 Add virtual bond connecting atoms C9 and C1 Dist= 3.72D+00. Add virtual bond connecting atoms C9 and H4 Dist= 3.62D+00. Add virtual bond connecting atoms H12 and C1 Dist= 3.50D+00. Add virtual bond connecting atoms C14 and H8 Dist= 3.56D+00. Add virtual bond connecting atoms H16 and C6 Dist= 3.43D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3886 estimate D2E/DX2 ! ! R2 R(1,3) 1.0722 estimate D2E/DX2 ! ! R3 R(1,4) 1.0739 estimate D2E/DX2 ! ! R4 R(1,9) 1.9701 estimate D2E/DX2 ! ! R5 R(1,12) 1.851 estimate D2E/DX2 ! ! R6 R(2,5) 1.0755 estimate D2E/DX2 ! ! R7 R(2,6) 1.3882 estimate D2E/DX2 ! ! R8 R(4,9) 1.9162 estimate D2E/DX2 ! ! R9 R(6,7) 1.0723 estimate D2E/DX2 ! ! R10 R(6,8) 1.074 estimate D2E/DX2 ! ! R11 R(6,16) 1.8126 estimate D2E/DX2 ! ! R12 R(8,14) 1.8856 estimate D2E/DX2 ! ! R13 R(9,10) 1.3886 estimate D2E/DX2 ! ! R14 R(9,11) 1.0722 estimate D2E/DX2 ! ! R15 R(9,12) 1.0739 estimate D2E/DX2 ! ! R16 R(10,13) 1.0755 estimate D2E/DX2 ! ! R17 R(10,14) 1.3882 estimate D2E/DX2 ! ! R18 R(14,15) 1.0723 estimate D2E/DX2 ! ! R19 R(14,16) 1.074 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.4207 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.123 estimate D2E/DX2 ! ! A3 A(2,1,9) 100.4816 estimate D2E/DX2 ! ! A4 A(2,1,12) 85.3437 estimate D2E/DX2 ! ! A5 A(3,1,4) 117.4564 estimate D2E/DX2 ! ! A6 A(3,1,9) 97.6112 estimate D2E/DX2 ! ! A7 A(3,1,12) 81.3339 estimate D2E/DX2 ! ! A8 A(4,1,12) 103.6237 estimate D2E/DX2 ! ! A9 A(1,2,5) 117.8502 estimate D2E/DX2 ! ! A10 A(1,2,6) 124.3046 estimate D2E/DX2 ! ! A11 A(5,2,6) 117.8451 estimate D2E/DX2 ! ! A12 A(2,6,7) 121.4452 estimate D2E/DX2 ! ! A13 A(2,6,8) 121.1097 estimate D2E/DX2 ! ! A14 A(2,6,16) 87.5518 estimate D2E/DX2 ! ! A15 A(7,6,8) 117.4451 estimate D2E/DX2 ! ! A16 A(7,6,16) 84.101 estimate D2E/DX2 ! ! A17 A(8,6,16) 98.4679 estimate D2E/DX2 ! ! A18 A(6,8,14) 81.2652 estimate D2E/DX2 ! ! A19 A(1,9,10) 99.4117 estimate D2E/DX2 ! ! A20 A(1,9,11) 102.0878 estimate D2E/DX2 ! ! A21 A(4,9,10) 84.4085 estimate D2E/DX2 ! ! A22 A(4,9,11) 86.1981 estimate D2E/DX2 ! ! A23 A(4,9,12) 99.6607 estimate D2E/DX2 ! ! A24 A(10,9,11) 121.4207 estimate D2E/DX2 ! ! A25 A(10,9,12) 121.123 estimate D2E/DX2 ! ! A26 A(11,9,12) 117.4564 estimate D2E/DX2 ! ! A27 A(9,10,13) 117.8502 estimate D2E/DX2 ! ! A28 A(9,10,14) 124.3046 estimate D2E/DX2 ! ! A29 A(13,10,14) 117.8451 estimate D2E/DX2 ! ! A30 A(8,14,10) 92.1712 estimate D2E/DX2 ! ! A31 A(8,14,15) 83.4421 estimate D2E/DX2 ! ! A32 A(8,14,16) 94.2944 estimate D2E/DX2 ! ! A33 A(10,14,15) 121.4452 estimate D2E/DX2 ! ! A34 A(10,14,16) 121.1097 estimate D2E/DX2 ! ! A35 A(15,14,16) 117.4451 estimate D2E/DX2 ! ! A36 A(6,16,14) 84.9156 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -0.0292 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -179.9633 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 179.9694 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 0.0353 estimate D2E/DX2 ! ! D5 D(9,1,2,5) 105.6864 estimate D2E/DX2 ! ! D6 D(9,1,2,6) -74.2476 estimate D2E/DX2 ! ! D7 D(12,1,2,5) 76.8557 estimate D2E/DX2 ! ! D8 D(12,1,2,6) -103.0783 estimate D2E/DX2 ! ! D9 D(2,1,9,10) 56.2971 estimate D2E/DX2 ! ! D10 D(2,1,9,11) -178.5394 estimate D2E/DX2 ! ! D11 D(3,1,9,10) -179.6749 estimate D2E/DX2 ! ! D12 D(3,1,9,11) -54.5114 estimate D2E/DX2 ! ! D13 D(1,2,6,7) 179.9355 estimate D2E/DX2 ! ! D14 D(1,2,6,8) -0.0428 estimate D2E/DX2 ! ! D15 D(1,2,6,16) 98.3724 estimate D2E/DX2 ! ! D16 D(5,2,6,7) 0.0014 estimate D2E/DX2 ! ! D17 D(5,2,6,8) -179.9769 estimate D2E/DX2 ! ! D18 D(5,2,6,16) -81.5616 estimate D2E/DX2 ! ! D19 D(2,6,8,14) 86.2795 estimate D2E/DX2 ! ! D20 D(7,6,8,14) -93.6996 estimate D2E/DX2 ! ! D21 D(16,6,8,14) -5.9787 estimate D2E/DX2 ! ! D22 D(2,6,16,14) -110.6417 estimate D2E/DX2 ! ! D23 D(7,6,16,14) 127.3963 estimate D2E/DX2 ! ! D24 D(8,6,16,14) 10.455 estimate D2E/DX2 ! ! D25 D(6,8,14,10) -111.3814 estimate D2E/DX2 ! ! D26 D(6,8,14,15) 127.21 estimate D2E/DX2 ! ! D27 D(6,8,14,16) 10.0416 estimate D2E/DX2 ! ! D28 D(1,9,10,13) 110.4584 estimate D2E/DX2 ! ! D29 D(1,9,10,14) -69.4757 estimate D2E/DX2 ! ! D30 D(4,9,10,13) 82.0456 estimate D2E/DX2 ! ! D31 D(4,9,10,14) -97.8884 estimate D2E/DX2 ! ! D32 D(11,9,10,13) -0.0292 estimate D2E/DX2 ! ! D33 D(11,9,10,14) -179.9633 estimate D2E/DX2 ! ! D34 D(12,9,10,13) 179.9694 estimate D2E/DX2 ! ! D35 D(12,9,10,14) 0.0353 estimate D2E/DX2 ! ! D36 D(9,10,14,8) 96.2957 estimate D2E/DX2 ! ! D37 D(9,10,14,15) 179.9355 estimate D2E/DX2 ! ! D38 D(9,10,14,16) -0.0428 estimate D2E/DX2 ! ! D39 D(13,10,14,8) -83.6383 estimate D2E/DX2 ! ! D40 D(13,10,14,15) 0.0014 estimate D2E/DX2 ! ! D41 D(13,10,14,16) -179.9769 estimate D2E/DX2 ! ! D42 D(8,14,16,6) -5.8842 estimate D2E/DX2 ! ! D43 D(10,14,16,6) 89.2617 estimate D2E/DX2 ! ! D44 D(15,14,16,6) -90.7175 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.540852 -0.353415 -0.154663 2 6 0 -0.570234 0.479234 -0.136756 3 1 0 1.536756 0.043651 -0.169521 4 1 0 0.433788 -1.421979 -0.154114 5 1 0 -0.402091 1.541523 -0.137741 6 6 0 -1.883785 0.030704 -0.116346 7 1 0 -2.708620 0.715688 -0.101986 8 1 0 -2.111807 -1.018778 -0.114006 9 6 0 0.541606 -0.990204 1.709727 10 6 0 -0.739304 -1.523111 1.768177 11 1 0 1.410060 -1.618693 1.731989 12 1 0 0.699166 0.069821 1.640331 13 1 0 -0.836128 -2.592082 1.836432 14 6 0 -1.903170 -0.766941 1.742990 15 1 0 -2.870462 -1.227288 1.789752 16 1 0 -1.867548 0.304306 1.675369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388574 0.000000 3 H 1.072243 2.151793 0.000000 4 H 1.073915 2.150110 1.834352 0.000000 5 H 2.116652 1.075514 2.450256 3.079173 0.000000 6 C 2.455175 1.388169 3.420979 2.735482 2.116235 7 H 3.421231 2.151700 4.298768 3.800929 2.450175 8 H 2.735135 2.149652 3.800506 2.577641 3.078771 9 C 1.970140 2.608627 2.364477 1.916236 3.273124 10 C 2.589267 2.768888 3.374887 2.254235 3.624668 11 H 2.432264 3.437305 2.528869 2.132883 4.094721 12 H 1.850999 2.221944 1.994444 2.348601 2.557384 13 H 3.297296 3.660211 4.074495 2.635166 4.601351 14 C 3.121752 2.619755 4.018438 3.080495 3.334575 15 H 4.022620 3.451768 4.987746 3.838566 4.180239 16 H 3.095482 2.235491 3.880831 3.409284 2.639249 6 7 8 9 10 6 C 0.000000 7 H 1.072269 0.000000 8 H 1.073970 1.834312 0.000000 9 C 3.203017 4.093451 3.219848 0.000000 10 C 2.697333 3.519650 2.383428 1.388574 0.000000 11 H 4.121440 5.077038 4.021336 1.072244 2.151793 12 H 3.123953 3.881471 3.487738 1.073915 2.150110 13 H 3.433647 4.266735 2.811912 2.116652 1.075514 14 C 2.023300 2.500175 1.885573 2.455175 1.388169 15 H 2.487828 2.716620 2.059934 3.421231 2.151700 16 H 1.812557 2.008887 2.238767 2.735135 2.149652 11 12 13 14 15 11 H 0.000000 12 H 1.834352 0.000000 13 H 2.450256 3.079173 0.000000 14 C 3.420979 2.735482 2.116235 0.000000 15 H 4.298768 3.800929 2.450175 1.072269 0.000000 16 H 3.800506 2.577641 3.078771 1.073970 1.834312 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.540099 -1.414017 0.341275 2 6 0 -0.711723 -1.158637 -0.202654 3 1 0 1.178800 -2.176312 -0.059567 4 1 0 0.905116 -0.853482 1.181428 5 1 0 -1.024421 -1.751292 -1.043910 6 6 0 -1.585632 -0.187780 0.267165 7 1 0 -2.542813 -0.028707 -0.189192 8 1 0 -1.326675 0.433883 1.103759 9 6 0 1.544740 0.144651 -0.324085 10 6 0 0.748156 1.162096 0.184241 11 1 0 2.528034 -0.040858 0.061175 12 1 0 1.197412 -0.487215 -1.119950 13 1 0 1.148376 1.762807 0.981550 14 6 0 -0.531349 1.454080 -0.268116 15 1 0 -1.107357 2.251248 0.159082 16 1 0 -0.982218 0.887562 -1.061328 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6281832 4.3023927 2.5012867 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.4696964594 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.44D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.457722633 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18154 -10.18022 -10.17838 -10.17578 -10.16794 Alpha occ. eigenvalues -- -10.16789 -0.82935 -0.74961 -0.73019 -0.62512 Alpha occ. eigenvalues -- -0.57922 -0.54099 -0.48864 -0.46505 -0.45264 Alpha occ. eigenvalues -- -0.42134 -0.39653 -0.37547 -0.36732 -0.36427 Alpha occ. eigenvalues -- -0.30239 -0.20596 -0.20226 Alpha virt. eigenvalues -- 0.00445 0.02616 0.10521 0.11328 0.11830 Alpha virt. eigenvalues -- 0.13191 0.14933 0.18347 0.18449 0.19002 Alpha virt. eigenvalues -- 0.19861 0.21780 0.22839 0.31466 0.32403 Alpha virt. eigenvalues -- 0.36267 0.37201 0.50013 0.50913 0.51268 Alpha virt. eigenvalues -- 0.54739 0.56634 0.58625 0.59178 0.61297 Alpha virt. eigenvalues -- 0.63976 0.66130 0.73077 0.76366 0.77936 Alpha virt. eigenvalues -- 0.80754 0.82135 0.84112 0.87133 0.87635 Alpha virt. eigenvalues -- 0.88690 0.89563 0.93420 0.95018 0.95476 Alpha virt. eigenvalues -- 0.95520 1.00358 1.03554 1.04432 1.16051 Alpha virt. eigenvalues -- 1.16395 1.19874 1.23413 1.27015 1.38161 Alpha virt. eigenvalues -- 1.39043 1.44940 1.54492 1.57575 1.61391 Alpha virt. eigenvalues -- 1.67093 1.70168 1.84246 1.86918 1.92257 Alpha virt. eigenvalues -- 1.95875 2.01278 2.02497 2.11025 2.13982 Alpha virt. eigenvalues -- 2.14630 2.20943 2.23451 2.25024 2.26923 Alpha virt. eigenvalues -- 2.32990 2.33432 2.42107 2.48790 2.49299 Alpha virt. eigenvalues -- 2.58934 2.61867 2.80212 2.81046 2.93510 Alpha virt. eigenvalues -- 2.94898 4.17258 4.24989 4.28469 4.31208 Alpha virt. eigenvalues -- 4.44990 4.48187 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.246815 0.563623 0.371189 0.380827 -0.056519 -0.038778 2 C 0.563623 4.819794 -0.031765 -0.031859 0.379067 0.581844 3 H 0.371189 -0.031765 0.559067 -0.037858 -0.006431 0.004950 4 H 0.380827 -0.031859 -0.037858 0.550901 0.005552 -0.007717 5 H -0.056519 0.379067 -0.006431 0.005552 0.609298 -0.054985 6 C -0.038778 0.581844 0.004950 -0.007717 -0.054985 5.248813 7 H 0.004835 -0.031892 -0.000164 -0.000037 -0.006434 0.371015 8 H -0.007274 -0.030932 -0.000069 0.004677 0.005490 0.378484 9 C 0.044683 -0.055298 -0.009501 -0.035002 0.000075 -0.020795 10 C -0.053218 -0.036552 0.002946 -0.015204 -0.000039 -0.044257 11 H -0.005183 0.003094 -0.001096 -0.005465 -0.000098 0.000514 12 H -0.041116 -0.019298 -0.008095 0.002564 0.002735 -0.000976 13 H -0.000029 -0.000267 -0.000132 0.002446 0.000003 0.000373 14 C -0.025036 -0.054793 0.000772 -0.001181 0.000446 0.009844 15 H 0.000615 0.002904 0.000004 -0.000180 -0.000102 -0.005148 16 H -0.001213 -0.019373 -0.000205 0.000568 0.001646 -0.033098 7 8 9 10 11 12 1 C 0.004835 -0.007274 0.044683 -0.053218 -0.005183 -0.041116 2 C -0.031892 -0.030932 -0.055298 -0.036552 0.003094 -0.019298 3 H -0.000164 -0.000069 -0.009501 0.002946 -0.001096 -0.008095 4 H -0.000037 0.004677 -0.035002 -0.015204 -0.005465 0.002564 5 H -0.006434 0.005490 0.000075 -0.000039 -0.000098 0.002735 6 C 0.371015 0.378484 -0.020795 -0.044257 0.000514 -0.000976 7 H 0.555889 -0.038654 0.000402 0.002686 0.000004 -0.000141 8 H -0.038654 0.543085 -0.000444 -0.014196 -0.000114 0.000420 9 C 0.000402 -0.000444 5.232717 0.561282 0.368387 0.384832 10 C 0.002686 -0.014196 0.561282 4.795142 -0.031145 -0.031773 11 H 0.000004 -0.000114 0.368387 -0.031145 0.561001 -0.039497 12 H -0.000141 0.000420 0.384832 -0.031773 -0.039497 0.561274 13 H -0.000077 0.000942 -0.056084 0.379061 -0.006614 0.005607 14 C -0.007604 -0.022891 -0.038726 0.583464 0.004933 -0.008379 15 H -0.000267 -0.005469 0.004879 -0.031190 -0.000160 -0.000048 16 H -0.005823 -0.004224 -0.007246 -0.031165 -0.000061 0.004622 13 14 15 16 1 C -0.000029 -0.025036 0.000615 -0.001213 2 C -0.000267 -0.054793 0.002904 -0.019373 3 H -0.000132 0.000772 0.000004 -0.000205 4 H 0.002446 -0.001181 -0.000180 0.000568 5 H 0.000003 0.000446 -0.000102 0.001646 6 C 0.000373 0.009844 -0.005148 -0.033098 7 H -0.000077 -0.007604 -0.000267 -0.005823 8 H 0.000942 -0.022891 -0.005469 -0.004224 9 C -0.056084 -0.038726 0.004879 -0.007246 10 C 0.379061 0.583464 -0.031190 -0.031165 11 H -0.006614 0.004933 -0.000160 -0.000061 12 H 0.005607 -0.008379 -0.000048 0.004622 13 H 0.611420 -0.054750 -0.006679 0.005610 14 C -0.054750 5.251741 0.368206 0.381916 15 H -0.006679 0.368206 0.563018 -0.040255 16 H 0.005610 0.381916 -0.040255 0.556630 Mulliken charges: 1 1 C -0.384221 2 C -0.038297 3 H 0.156389 4 H 0.186968 5 H 0.120297 6 C -0.390082 7 H 0.156262 8 H 0.191170 9 C -0.374164 10 C -0.035840 11 H 0.151499 12 H 0.187268 13 H 0.119171 14 C -0.387962 15 H 0.149872 16 H 0.191671 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040864 2 C 0.082000 6 C -0.042650 9 C -0.035397 10 C 0.083331 14 C -0.046420 Electronic spatial extent (au): = 553.4134 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0046 Y= -0.0566 Z= 0.0601 Tot= 0.0826 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4919 YY= -40.0775 ZZ= -38.9599 XY= -3.2301 XZ= 2.5529 YZ= 4.2514 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0178 YY= -1.5677 ZZ= -0.4501 XY= -3.2301 XZ= 2.5529 YZ= 4.2514 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0651 YYY= 0.1544 ZZZ= 0.3713 XYY= 0.5543 XXY= 0.2448 XXZ= 0.0082 XZZ= -0.3708 YZZ= -0.2183 YYZ= 0.0878 XYZ= -0.0480 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -327.5825 YYYY= -337.6956 ZZZZ= -86.2014 XXXY= -9.6771 XXXZ= 13.1500 YYYX= -11.9392 YYYZ= 17.9701 ZZZX= 4.4710 ZZZY= 7.4431 XXYY= -112.2518 XXZZ= -73.6924 YYZZ= -72.4092 XXYZ= 5.9343 YYXZ= 1.5945 ZZXY= -1.0696 N-N= 2.354696964594D+02 E-N=-1.013235452879D+03 KE= 2.328225593127D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006896232 -0.014475423 -0.005861398 2 6 -0.009618600 0.003876102 -0.053182550 3 1 0.008540069 0.003144055 -0.008762395 4 1 0.004348534 0.000546575 -0.039741480 5 1 0.001624964 0.010377926 0.002205325 6 6 0.017574537 -0.008123840 -0.018563704 7 1 -0.007572059 0.006061911 -0.001926787 8 1 -0.005285583 0.001881288 -0.035481404 9 6 -0.004290579 0.015853745 0.004981549 10 6 -0.011128164 0.001378443 0.044477717 11 1 0.007957928 -0.005216005 0.004089117 12 1 0.006437175 -0.001240422 0.044535043 13 1 -0.000982150 -0.010471573 -0.001688149 14 6 0.013499688 0.002261220 0.019204132 15 1 -0.008566048 -0.004277229 0.003273423 16 1 -0.005643480 -0.001576773 0.042441560 ------------------------------------------------------------------- Cartesian Forces: Max 0.053182550 RMS 0.017289357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041142944 RMS 0.009029317 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02040 0.02242 0.02242 0.02815 0.03120 Eigenvalues --- 0.03577 0.04038 0.04788 0.05417 0.05693 Eigenvalues --- 0.05814 0.06620 0.06834 0.07996 0.08292 Eigenvalues --- 0.08765 0.09103 0.09360 0.10954 0.11703 Eigenvalues --- 0.12302 0.13406 0.15045 0.15366 0.15826 Eigenvalues --- 0.16000 0.16000 0.18474 0.31092 0.31822 Eigenvalues --- 0.33074 0.35540 0.36542 0.36542 0.36945 Eigenvalues --- 0.36945 0.36948 0.36948 0.40716 0.45131 Eigenvalues --- 0.47599 0.47608 RFO step: Lambda=-6.16057222D-02 EMin= 2.04029073D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.470 Iteration 1 RMS(Cart)= 0.03155951 RMS(Int)= 0.00047049 Iteration 2 RMS(Cart)= 0.00048381 RMS(Int)= 0.00019795 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00019795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62402 0.01050 0.00000 0.00912 0.00923 2.63325 R2 2.02625 0.00922 0.00000 0.01004 0.01004 2.03629 R3 2.02940 -0.00580 0.00000 -0.00749 -0.00752 2.02188 R4 3.72303 0.02225 0.00000 0.07618 0.07664 3.79966 R5 3.49788 0.03273 0.00000 0.12859 0.12828 3.62616 R6 2.03243 0.01050 0.00000 0.01155 0.01155 2.04398 R7 2.62326 -0.00028 0.00000 -0.00095 -0.00110 2.62216 R8 3.62116 0.02881 0.00000 0.11898 0.11881 3.73997 R9 2.02629 0.00967 0.00000 0.01053 0.01053 2.03683 R10 2.02951 0.00120 0.00000 0.00090 0.00081 2.03032 R11 3.42524 0.04114 0.00000 0.15945 0.15958 3.58482 R12 3.56322 0.03640 0.00000 0.14906 0.14908 3.71230 R13 2.62402 0.01394 0.00000 0.01292 0.01308 2.63710 R14 2.02625 0.00959 0.00000 0.01044 0.01044 2.03669 R15 2.02940 -0.00489 0.00000 -0.00683 -0.00684 2.02257 R16 2.03243 0.01039 0.00000 0.01142 0.01142 2.04385 R17 2.62326 -0.00121 0.00000 -0.00096 -0.00104 2.62221 R18 2.02629 0.00971 0.00000 0.01057 0.01057 2.03687 R19 2.02951 0.00039 0.00000 -0.00016 -0.00033 2.02918 A1 2.11919 -0.00197 0.00000 -0.00488 -0.00541 2.11378 A2 2.11399 0.00504 0.00000 0.00967 0.00911 2.12310 A3 1.75373 0.00337 0.00000 0.01519 0.01528 1.76901 A4 1.48953 0.00757 0.00000 0.02365 0.02366 1.51319 A5 2.05000 -0.00307 0.00000 -0.00479 -0.00525 2.04475 A6 1.70364 0.00331 0.00000 0.00881 0.00899 1.71263 A7 1.41954 0.00360 0.00000 0.01461 0.01462 1.43417 A8 1.80857 -0.00008 0.00000 0.01115 0.01107 1.81964 A9 2.05687 0.00205 0.00000 0.00434 0.00423 2.06110 A10 2.16952 -0.00400 0.00000 -0.00850 -0.00880 2.16073 A11 2.05679 0.00194 0.00000 0.00412 0.00400 2.06078 A12 2.11962 -0.00115 0.00000 -0.00225 -0.00223 2.11739 A13 2.11376 0.00315 0.00000 0.00639 0.00610 2.11986 A14 1.52807 0.00642 0.00000 0.02479 0.02485 1.55292 A15 2.04980 -0.00200 0.00000 -0.00414 -0.00410 2.04571 A16 1.46784 0.00311 0.00000 0.00823 0.00819 1.47603 A17 1.71859 -0.00694 0.00000 -0.01422 -0.01419 1.70440 A18 1.41834 0.00614 0.00000 0.01227 0.01230 1.43064 A19 1.73506 0.00474 0.00000 0.01905 0.01923 1.75429 A20 1.78177 -0.00040 0.00000 -0.00125 -0.00111 1.78065 A21 1.47321 0.00862 0.00000 0.02731 0.02727 1.50047 A22 1.50444 0.00013 0.00000 0.00431 0.00436 1.50880 A23 1.73941 0.00163 0.00000 0.01566 0.01554 1.75495 A24 2.11919 -0.00250 0.00000 -0.00701 -0.00745 2.11174 A25 2.11399 0.00637 0.00000 0.01332 0.01279 2.12679 A26 2.05000 -0.00387 0.00000 -0.00631 -0.00673 2.04327 A27 2.05687 0.00116 0.00000 0.00143 0.00131 2.05818 A28 2.16952 -0.00233 0.00000 -0.00289 -0.00303 2.16650 A29 2.05679 0.00116 0.00000 0.00143 0.00129 2.05808 A30 1.60869 0.00019 0.00000 0.00468 0.00477 1.61346 A31 1.45634 0.00498 0.00000 0.01417 0.01409 1.47042 A32 1.64575 -0.00383 0.00000 -0.00764 -0.00763 1.63812 A33 2.11962 -0.00089 0.00000 -0.00133 -0.00121 2.11840 A34 2.11376 0.00245 0.00000 0.00365 0.00338 2.11715 A35 2.04980 -0.00156 0.00000 -0.00232 -0.00224 2.04756 A36 1.48206 0.00432 0.00000 0.00824 0.00817 1.49022 D1 -0.00051 -0.00824 0.00000 -0.03365 -0.03353 -0.03404 D2 -3.14095 -0.00102 0.00000 0.00231 0.00241 -3.13854 D3 3.14106 0.00614 0.00000 0.02797 0.02816 -3.11397 D4 0.00062 0.01336 0.00000 0.06392 0.06410 0.06471 D5 1.84458 -0.00258 0.00000 -0.01418 -0.01399 1.83058 D6 -1.29587 0.00463 0.00000 0.02178 0.02194 -1.27392 D7 1.34139 0.00139 0.00000 0.00017 -0.00002 1.34136 D8 -1.79906 0.00861 0.00000 0.03612 0.03591 -1.76314 D9 0.98257 0.00051 0.00000 0.00066 0.00109 0.98366 D10 -3.11610 -0.00054 0.00000 -0.00015 0.00000 -3.11610 D11 -3.13592 0.00043 0.00000 0.00261 0.00282 -3.13309 D12 -0.95140 -0.00062 0.00000 0.00181 0.00173 -0.94967 D13 3.14047 -0.00313 0.00000 -0.01854 -0.01849 3.12198 D14 -0.00075 -0.00687 0.00000 -0.04268 -0.04266 -0.04341 D15 1.71692 -0.01096 0.00000 -0.04404 -0.04377 1.67315 D16 0.00002 0.00409 0.00000 0.01740 0.01744 0.01747 D17 -3.14119 0.00035 0.00000 -0.00673 -0.00673 3.13527 D18 -1.42352 -0.00374 0.00000 -0.00809 -0.00784 -1.43136 D19 1.50586 0.00372 0.00000 0.02044 0.02052 1.52638 D20 -1.63537 0.00012 0.00000 -0.00276 -0.00270 -1.63807 D21 -0.10435 -0.00018 0.00000 -0.00126 -0.00119 -0.10554 D22 -1.93106 -0.00159 0.00000 0.00060 0.00106 -1.93001 D23 2.22349 0.00088 0.00000 0.00750 0.00747 2.23096 D24 0.18247 0.00227 0.00000 0.01017 0.01016 0.19264 D25 -1.94397 0.00039 0.00000 0.00715 0.00744 -1.93653 D26 2.22023 0.00143 0.00000 0.00938 0.00941 2.22965 D27 0.17526 0.00253 0.00000 0.01066 0.01067 0.18593 D28 1.92786 -0.00508 0.00000 -0.02162 -0.02147 1.90639 D29 -1.21258 0.00154 0.00000 0.00951 0.00962 -1.20296 D30 1.43197 -0.00091 0.00000 -0.00721 -0.00742 1.42455 D31 -1.70848 0.00571 0.00000 0.02392 0.02367 -1.68480 D32 -0.00051 -0.00696 0.00000 -0.03083 -0.03072 -0.03123 D33 -3.14095 -0.00034 0.00000 0.00030 0.00038 -3.14058 D34 3.14106 0.00604 0.00000 0.02717 0.02750 -3.11463 D35 0.00062 0.01266 0.00000 0.05829 0.05859 0.05921 D36 1.68068 -0.01087 0.00000 -0.04248 -0.04229 1.63839 D37 3.14047 -0.00489 0.00000 -0.02297 -0.02284 3.11762 D38 -0.00075 -0.00676 0.00000 -0.03676 -0.03661 -0.03736 D39 -1.45976 -0.00426 0.00000 -0.01136 -0.01120 -1.47096 D40 0.00002 0.00172 0.00000 0.00815 0.00825 0.00827 D41 -3.14119 -0.00014 0.00000 -0.00564 -0.00552 3.13647 D42 -0.10270 -0.00035 0.00000 -0.00157 -0.00150 -0.10420 D43 1.55791 -0.00216 0.00000 -0.00028 -0.00015 1.55776 D44 -1.58332 -0.00395 0.00000 -0.01354 -0.01338 -1.59670 Item Value Threshold Converged? Maximum Force 0.041143 0.000450 NO RMS Force 0.009029 0.000300 NO Maximum Displacement 0.107949 0.001800 NO RMS Displacement 0.031758 0.001200 NO Predicted change in Energy=-2.562634D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543377 -0.345696 -0.175538 2 6 0 -0.566660 0.496631 -0.180421 3 1 0 1.544457 0.052369 -0.198158 4 1 0 0.440370 -1.410240 -0.205468 5 1 0 -0.395628 1.564636 -0.175145 6 6 0 -1.878379 0.045187 -0.148902 7 1 0 -2.707637 0.733599 -0.136008 8 1 0 -2.110749 -1.003742 -0.158132 9 6 0 0.538860 -0.995625 1.727214 10 6 0 -0.744805 -1.536944 1.808346 11 1 0 1.410690 -1.628847 1.750250 12 1 0 0.705157 0.061111 1.692735 13 1 0 -0.838089 -2.612971 1.865236 14 6 0 -1.910216 -0.784158 1.783693 15 1 0 -2.880806 -1.250885 1.827440 16 1 0 -1.880862 0.288013 1.732493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393456 0.000000 3 H 1.077557 2.157428 0.000000 4 H 1.069935 2.156593 1.832563 0.000000 5 H 2.128637 1.081626 2.459962 3.090258 0.000000 6 C 2.453242 1.387589 3.423198 2.738259 2.123196 7 H 3.425716 2.154509 4.306767 3.809307 2.457140 8 H 2.734540 2.153097 3.804931 2.583735 3.088445 9 C 2.010694 2.662343 2.411757 1.979107 3.323729 10 C 2.648448 2.849975 3.434049 2.340116 3.698102 11 H 2.471308 3.486410 2.576950 2.194115 4.143460 12 H 1.918882 2.305626 2.068811 2.416229 2.638426 13 H 3.348692 3.732025 4.127730 2.714560 4.670259 14 C 3.170324 2.702464 4.069678 3.142292 3.412895 15 H 4.068945 3.527122 5.038300 3.897220 4.256009 16 H 3.149461 2.330213 3.939004 3.468123 2.734002 6 7 8 9 10 6 C 0.000000 7 H 1.077844 0.000000 8 H 1.074399 1.837150 0.000000 9 C 3.232049 4.123294 3.251925 0.000000 10 C 2.760244 3.576113 2.452986 1.395495 0.000000 11 H 4.150559 5.108790 4.053789 1.077770 2.158235 12 H 3.172781 3.929847 3.533970 1.070296 2.160911 13 H 3.493531 4.324317 2.881544 2.128578 1.081560 14 C 2.103272 2.573853 1.964463 2.458838 1.387616 15 H 2.567215 2.797015 2.143960 3.430644 2.155155 16 H 1.897003 2.091267 2.301292 2.739126 2.151011 11 12 13 14 15 11 H 0.000000 12 H 1.832223 0.000000 13 H 2.457382 3.092260 0.000000 14 C 3.426811 2.750078 2.121477 0.000000 15 H 4.308799 3.820812 2.455483 1.077864 0.000000 16 H 3.809066 2.596259 3.085564 1.073794 1.837691 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.420952 -1.472760 0.334157 2 6 0 -1.296553 -0.533992 -0.207836 3 1 0 -0.354783 -2.470015 -0.068626 4 1 0 0.171213 -1.254808 1.198216 5 1 0 -1.886633 -0.824160 -1.066627 6 6 0 -1.424539 0.764706 0.263763 7 1 0 -2.102635 1.464016 -0.197645 8 1 0 -0.868811 1.108949 1.116404 9 6 0 1.351673 -0.784223 -0.318995 10 6 0 1.323382 0.514888 0.189840 11 1 0 2.036055 -1.518915 0.072714 12 1 0 0.738099 -1.081188 -1.144146 13 1 0 1.988600 0.752693 1.008806 14 6 0 0.469942 1.510426 -0.264057 15 1 0 0.470717 2.494150 0.176486 16 1 0 -0.209537 1.335010 -1.076812 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5940174 4.0866966 2.4218485 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.6748283226 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.69D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair\chair_ts_opt_hf_321g_reopt_631g_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.950693 -0.003624 0.003344 0.310093 Ang= -36.13 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.483119016 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003185402 -0.009969500 0.001892055 2 6 -0.010933036 0.000525034 -0.039772566 3 1 0.005159168 0.001580117 -0.007105791 4 1 0.002316474 -0.002818211 -0.034530791 5 1 0.001062593 0.005757418 0.001901272 6 6 0.015119155 -0.003585203 -0.013710953 7 1 -0.004592334 0.003449613 -0.001184151 8 1 -0.003873599 0.001095579 -0.029104381 9 6 -0.003793553 0.010430880 -0.002454064 10 6 -0.009838853 0.003855964 0.034231749 11 1 0.004851350 -0.002791682 0.003309118 12 1 0.004650602 0.002103080 0.038453855 13 1 -0.000284581 -0.006007414 -0.001779310 14 6 0.012527183 -0.000750521 0.013643568 15 1 -0.005056276 -0.002406077 0.002014987 16 1 -0.004128890 -0.000469078 0.034195404 ------------------------------------------------------------------- Cartesian Forces: Max 0.039772566 RMS 0.013715694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031688762 RMS 0.006759935 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.54D-02 DEPred=-2.56D-02 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 3.37D-01 DXNew= 5.0454D-01 1.0106D+00 Trust test= 9.91D-01 RLast= 3.37D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05249813 RMS(Int)= 0.01600124 Iteration 2 RMS(Cart)= 0.01395701 RMS(Int)= 0.00117249 Iteration 3 RMS(Cart)= 0.00006816 RMS(Int)= 0.00117120 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00117120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63325 0.00719 0.01845 0.00000 0.01906 2.65231 R2 2.03629 0.00553 0.02008 0.00000 0.02008 2.05637 R3 2.02188 -0.00230 -0.01504 0.00000 -0.01514 2.00674 R4 3.79966 0.01317 0.15327 0.00000 0.15596 3.95562 R5 3.62616 0.02615 0.25656 0.00000 0.25465 3.88081 R6 2.04398 0.00586 0.02310 0.00000 0.02310 2.06707 R7 2.62216 -0.00453 -0.00219 0.00000 -0.00303 2.61914 R8 3.73997 0.02321 0.23762 0.00000 0.23660 3.97657 R9 2.03683 0.00572 0.02107 0.00000 0.02107 2.05790 R10 2.03032 0.00044 0.00162 0.00000 0.00106 2.03138 R11 3.58482 0.03169 0.31916 0.00000 0.31993 3.90474 R12 3.71230 0.02820 0.29816 0.00000 0.29829 4.01058 R13 2.63710 0.00799 0.02616 0.00000 0.02704 2.66415 R14 2.03669 0.00564 0.02089 0.00000 0.02089 2.05758 R15 2.02257 -0.00206 -0.01368 0.00000 -0.01361 2.00895 R16 2.04385 0.00591 0.02285 0.00000 0.02285 2.06670 R17 2.62221 -0.00490 -0.00209 0.00000 -0.00257 2.61964 R18 2.03687 0.00568 0.02115 0.00000 0.02115 2.05802 R19 2.02918 0.00012 -0.00067 0.00000 -0.00163 2.02754 A1 2.11378 -0.00102 -0.01083 0.00000 -0.01392 2.09985 A2 2.12310 0.00220 0.01822 0.00000 0.01478 2.13788 A3 1.76901 0.00218 0.03055 0.00000 0.03104 1.80005 A4 1.51319 0.00453 0.04732 0.00000 0.04737 1.56055 A5 2.04475 -0.00182 -0.01050 0.00000 -0.01324 2.03151 A6 1.71263 0.00236 0.01799 0.00000 0.01905 1.73168 A7 1.43417 0.00286 0.02925 0.00000 0.02938 1.46354 A8 1.81964 0.00294 0.02214 0.00000 0.02163 1.84128 A9 2.06110 0.00092 0.00845 0.00000 0.00779 2.06890 A10 2.16073 -0.00231 -0.01759 0.00000 -0.01933 2.14140 A11 2.06078 0.00121 0.00800 0.00000 0.00712 2.06791 A12 2.11739 -0.00051 -0.00447 0.00000 -0.00441 2.11298 A13 2.11986 0.00187 0.01220 0.00000 0.01047 2.13034 A14 1.55292 0.00396 0.04969 0.00000 0.04997 1.60289 A15 2.04571 -0.00141 -0.00820 0.00000 -0.00796 2.03775 A16 1.47603 0.00207 0.01637 0.00000 0.01602 1.49205 A17 1.70440 -0.00386 -0.02838 0.00000 -0.02811 1.67629 A18 1.43064 0.00344 0.02459 0.00000 0.02467 1.45531 A19 1.75429 0.00337 0.03846 0.00000 0.03941 1.79370 A20 1.78065 -0.00060 -0.00223 0.00000 -0.00138 1.77927 A21 1.50047 0.00553 0.05453 0.00000 0.05423 1.55471 A22 1.50880 -0.00005 0.00872 0.00000 0.00904 1.51784 A23 1.75495 0.00433 0.03109 0.00000 0.03031 1.78526 A24 2.11174 -0.00133 -0.01489 0.00000 -0.01740 2.09434 A25 2.12679 0.00309 0.02559 0.00000 0.02222 2.14901 A26 2.04327 -0.00234 -0.01346 0.00000 -0.01591 2.02736 A27 2.05818 0.00029 0.00261 0.00000 0.00197 2.06015 A28 2.16650 -0.00142 -0.00605 0.00000 -0.00694 2.15956 A29 2.05808 0.00099 0.00258 0.00000 0.00171 2.05978 A30 1.61346 0.00001 0.00954 0.00000 0.01004 1.62351 A31 1.47042 0.00320 0.02817 0.00000 0.02762 1.49805 A32 1.63812 -0.00177 -0.01527 0.00000 -0.01514 1.62298 A33 2.11840 -0.00054 -0.00243 0.00000 -0.00178 2.11662 A34 2.11715 0.00174 0.00677 0.00000 0.00517 2.12232 A35 2.04756 -0.00122 -0.00449 0.00000 -0.00399 2.04357 A36 1.49022 0.00199 0.01633 0.00000 0.01585 1.50607 D1 -0.03404 -0.00658 -0.06705 0.00000 -0.06617 -0.10021 D2 -3.13854 -0.00115 0.00482 0.00000 0.00557 -3.13297 D3 -3.11397 0.00633 0.05632 0.00000 0.05728 -3.05668 D4 0.06471 0.01175 0.12819 0.00000 0.12903 0.19374 D5 1.83058 -0.00257 -0.02798 0.00000 -0.02689 1.80369 D6 -1.27392 0.00286 0.04389 0.00000 0.04485 -1.22907 D7 1.34136 -0.00018 -0.00004 0.00000 -0.00114 1.34022 D8 -1.76314 0.00524 0.07183 0.00000 0.07061 -1.69254 D9 0.98366 -0.00011 0.00218 0.00000 0.00455 0.98821 D10 -3.11610 -0.00047 -0.00001 0.00000 0.00079 -3.11531 D11 -3.13309 0.00027 0.00565 0.00000 0.00685 -3.12625 D12 -0.94967 -0.00009 0.00346 0.00000 0.00308 -0.94659 D13 3.12198 -0.00266 -0.03697 0.00000 -0.03657 3.08541 D14 -0.04341 -0.00562 -0.08532 0.00000 -0.08509 -0.12849 D15 1.67315 -0.00758 -0.08755 0.00000 -0.08593 1.58722 D16 0.01747 0.00277 0.03488 0.00000 0.03513 0.05259 D17 3.13527 -0.00020 -0.01346 0.00000 -0.01339 3.12187 D18 -1.43136 -0.00215 -0.01569 0.00000 -0.01423 -1.44560 D19 1.52638 0.00258 0.04103 0.00000 0.04145 1.56783 D20 -1.63807 -0.00026 -0.00541 0.00000 -0.00505 -1.64312 D21 -0.10554 -0.00004 -0.00238 0.00000 -0.00200 -0.10754 D22 -1.93001 -0.00062 0.00211 0.00000 0.00476 -1.92524 D23 2.23096 0.00054 0.01494 0.00000 0.01478 2.24574 D24 0.19264 0.00161 0.02033 0.00000 0.02031 0.21295 D25 -1.93653 0.00021 0.01489 0.00000 0.01660 -1.91993 D26 2.22965 0.00079 0.01882 0.00000 0.01903 2.24867 D27 0.18593 0.00180 0.02134 0.00000 0.02139 0.20732 D28 1.90639 -0.00448 -0.04294 0.00000 -0.04206 1.86434 D29 -1.20296 0.00044 0.01924 0.00000 0.01990 -1.18306 D30 1.42455 -0.00205 -0.01484 0.00000 -0.01605 1.40850 D31 -1.68480 0.00287 0.04734 0.00000 0.04591 -1.63889 D32 -0.03123 -0.00557 -0.06143 0.00000 -0.06060 -0.09182 D33 -3.14058 -0.00065 0.00075 0.00000 0.00136 -3.13922 D34 -3.11463 0.00659 0.05500 0.00000 0.05688 -3.05775 D35 0.05921 0.01151 0.11719 0.00000 0.11884 0.17805 D36 1.63839 -0.00738 -0.08457 0.00000 -0.08330 1.55509 D37 3.11762 -0.00363 -0.04569 0.00000 -0.04487 3.07275 D38 -0.03736 -0.00549 -0.07323 0.00000 -0.07226 -0.10962 D39 -1.47096 -0.00245 -0.02239 0.00000 -0.02136 -1.49232 D40 0.00827 0.00130 0.01649 0.00000 0.01707 0.02534 D41 3.13647 -0.00056 -0.01104 0.00000 -0.01032 3.12615 D42 -0.10420 -0.00013 -0.00300 0.00000 -0.00260 -0.10680 D43 1.55776 -0.00100 -0.00031 0.00000 0.00045 1.55821 D44 -1.59670 -0.00279 -0.02677 0.00000 -0.02583 -1.62253 Item Value Threshold Converged? Maximum Force 0.031689 0.000450 NO RMS Force 0.006760 0.000300 NO Maximum Displacement 0.212299 0.001800 NO RMS Displacement 0.064263 0.001200 NO Predicted change in Energy=-3.033555D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.547800 -0.329747 -0.218216 2 6 0 -0.558366 0.532604 -0.269934 3 1 0 1.558807 0.070845 -0.257411 4 1 0 0.453917 -1.383868 -0.305918 5 1 0 -0.380854 1.611833 -0.253805 6 6 0 -1.866102 0.076945 -0.213697 7 1 0 -2.703692 0.772826 -0.203723 8 1 0 -2.107270 -0.970180 -0.243814 9 6 0 0.531606 -1.005934 1.762718 10 6 0 -0.755855 -1.566034 1.890324 11 1 0 1.409962 -1.648863 1.788564 12 1 0 0.715713 0.040604 1.794758 13 1 0 -0.841208 -2.655780 1.925560 14 6 0 -1.925100 -0.821756 1.865447 15 1 0 -2.901839 -1.301904 1.903945 16 1 0 -1.908440 0.250846 1.844837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403541 0.000000 3 H 1.088184 2.166980 0.000000 4 H 1.061921 2.167689 1.827382 0.000000 5 H 2.152532 1.093848 2.477285 3.110270 0.000000 6 C 2.447926 1.385988 3.425194 2.743167 2.136223 7 H 3.433377 2.159748 4.320250 3.825214 2.470226 8 H 2.731338 2.158274 3.811042 2.595125 3.106026 9 C 2.093225 2.772511 2.509087 2.104311 3.428068 10 C 2.770174 3.018278 3.556656 2.514003 3.851850 11 H 2.551579 3.587552 2.676857 2.317563 4.243869 12 H 2.053635 2.475540 2.218811 2.551568 2.804966 13 H 3.454786 3.881493 4.237914 2.876561 4.813945 14 C 3.270927 2.874388 4.176228 3.269636 3.577468 15 H 4.165173 3.685517 5.143274 4.018870 4.416006 16 H 3.259814 2.524747 4.058775 3.588700 2.930887 6 7 8 9 10 6 C 0.000000 7 H 1.088993 0.000000 8 H 1.074960 1.842660 0.000000 9 C 3.290570 4.183065 3.315285 0.000000 10 C 2.891182 3.694505 2.595362 1.409806 0.000000 11 H 4.209520 5.172613 4.118505 1.088822 2.169788 12 H 3.271236 4.027704 3.625836 1.063092 2.180810 13 H 3.618648 4.445000 3.024953 2.152470 1.093651 14 C 2.265830 2.725868 2.122309 2.465742 1.386255 15 H 2.731004 2.964124 2.313925 3.449071 2.162220 16 H 2.066300 2.258647 2.427529 2.745918 2.152109 11 12 13 14 15 11 H 0.000000 12 H 1.826559 0.000000 13 H 2.469902 3.116343 0.000000 14 C 3.436954 2.778949 2.131215 0.000000 15 H 4.327276 3.860172 2.465694 1.089056 0.000000 16 H 3.824114 2.633038 3.097414 1.072929 1.844280 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952717 -1.245250 0.322146 2 6 0 -1.489203 -0.065243 -0.216086 3 1 0 -1.239085 -2.213638 -0.083271 4 1 0 -0.394540 -1.257958 1.225448 5 1 0 -2.121203 -0.136901 -1.105999 6 6 0 -1.151522 1.193670 0.255158 7 1 0 -1.543791 2.093815 -0.215767 8 1 0 -0.548819 1.330983 1.134609 9 6 0 1.041739 -1.193125 -0.311115 10 6 0 1.498575 0.039218 0.198967 11 1 0 1.430623 -2.126862 0.091920 12 1 0 0.441865 -1.273675 -1.185087 13 1 0 2.176602 0.020877 1.056881 14 6 0 1.054936 1.271924 -0.254160 15 1 0 1.387512 2.198548 0.211462 16 1 0 0.399986 1.357643 -1.099660 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5632098 3.6691245 2.2675147 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3989499656 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.22D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair\chair_ts_opt_hf_321g_reopt_631g_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.984694 -0.002876 0.007987 0.174086 Ang= -20.08 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.515691193 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004330718 0.000574975 0.012789272 2 6 -0.011919405 -0.003949059 -0.017212973 3 1 -0.001133760 -0.001290920 -0.004093672 4 1 -0.001190109 -0.009861854 -0.026301580 5 1 0.000001617 -0.002977540 0.001072734 6 6 0.009104941 0.005487852 -0.008285642 7 1 0.001058820 -0.001441784 -0.000421479 8 1 -0.001729124 -0.000632316 -0.018809111 9 6 -0.002279640 -0.002085069 -0.012718192 10 6 -0.006980917 0.006964125 0.016215323 11 1 -0.001000458 0.001626134 0.001864885 12 1 0.001917128 0.009055124 0.028763570 13 1 0.001001873 0.002481662 -0.001540003 14 6 0.009064251 -0.007281875 0.006614759 15 1 0.001712194 0.001037521 0.000674272 16 1 -0.001958129 0.002293025 0.021387838 ------------------------------------------------------------------- Cartesian Forces: Max 0.028763570 RMS 0.009253454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017306762 RMS 0.004263449 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.961 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.60196. Iteration 1 RMS(Cart)= 0.06925397 RMS(Int)= 0.04833836 Iteration 2 RMS(Cart)= 0.03274525 RMS(Int)= 0.01121643 Iteration 3 RMS(Cart)= 0.00978230 RMS(Int)= 0.00315722 Iteration 4 RMS(Cart)= 0.00003494 RMS(Int)= 0.00315716 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00315716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65231 0.00156 0.03053 0.00000 0.03208 2.68439 R2 2.05637 -0.00138 0.03217 0.00000 0.03217 2.08854 R3 2.00674 0.00522 -0.02426 0.00000 -0.02420 1.98254 R4 3.95562 -0.00075 0.24984 0.00000 0.25692 4.21254 R5 3.88081 0.01581 0.40794 0.00000 0.40267 4.28348 R6 2.06707 -0.00292 0.03700 0.00000 0.03700 2.10407 R7 2.61914 -0.01025 -0.00485 0.00000 -0.00685 2.61229 R8 3.97657 0.01435 0.37903 0.00000 0.37636 4.35293 R9 2.05790 -0.00174 0.03375 0.00000 0.03375 2.09165 R10 2.03138 0.00004 0.00170 0.00000 0.00002 2.03140 R11 3.90474 0.01731 0.51251 0.00000 0.51441 4.41915 R12 4.01058 0.01575 0.47784 0.00000 0.47808 4.48867 R13 2.66415 -0.00234 0.04332 0.00000 0.04547 2.70961 R14 2.05758 -0.00172 0.03346 0.00000 0.03346 2.09103 R15 2.00895 0.00445 -0.02181 0.00000 -0.02117 1.98778 R16 2.06670 -0.00260 0.03660 0.00000 0.03660 2.10330 R17 2.61964 -0.00986 -0.00412 0.00000 -0.00534 2.61430 R18 2.05802 -0.00197 0.03388 0.00000 0.03388 2.09190 R19 2.02754 0.00110 -0.00262 0.00000 -0.00493 2.02262 A1 2.09985 0.00088 -0.02230 0.00000 -0.03031 2.06954 A2 2.13788 -0.00254 0.02368 0.00000 0.01405 2.15193 A3 1.80005 0.00032 0.04972 0.00000 0.05104 1.85109 A4 1.56055 -0.00014 0.07588 0.00000 0.07605 1.63660 A5 2.03151 0.00015 -0.02121 0.00000 -0.02874 2.00277 A6 1.73168 0.00086 0.03052 0.00000 0.03335 1.76503 A7 1.46354 0.00149 0.04706 0.00000 0.04764 1.51119 A8 1.84128 0.00745 0.03466 0.00000 0.03326 1.87454 A9 2.06890 -0.00130 0.01249 0.00000 0.01076 2.07965 A10 2.14140 0.00124 -0.03097 0.00000 -0.03565 2.10574 A11 2.06791 -0.00016 0.01141 0.00000 0.00843 2.07634 A12 2.11298 0.00098 -0.00706 0.00000 -0.00705 2.10592 A13 2.13034 -0.00074 0.01678 0.00000 0.01214 2.14248 A14 1.60289 -0.00003 0.08006 0.00000 0.08066 1.68355 A15 2.03775 -0.00032 -0.01275 0.00000 -0.01207 2.02568 A16 1.49205 0.00082 0.02567 0.00000 0.02435 1.51641 A17 1.67629 0.00055 -0.04504 0.00000 -0.04405 1.63224 A18 1.45531 -0.00033 0.03953 0.00000 0.03944 1.49475 A19 1.79370 0.00126 0.06313 0.00000 0.06512 1.85882 A20 1.77927 -0.00091 -0.00221 0.00000 0.00026 1.77953 A21 1.55471 0.00085 0.08688 0.00000 0.08612 1.64083 A22 1.51784 -0.00054 0.01448 0.00000 0.01553 1.53337 A23 1.78526 0.00842 0.04856 0.00000 0.04616 1.83142 A24 2.09434 0.00079 -0.02787 0.00000 -0.03407 2.06028 A25 2.14901 -0.00252 0.03559 0.00000 0.02531 2.17432 A26 2.02736 0.00027 -0.02549 0.00000 -0.03208 1.99528 A27 2.06015 -0.00149 0.00316 0.00000 0.00188 2.06203 A28 2.15956 0.00083 -0.01112 0.00000 -0.01385 2.14570 A29 2.05978 0.00050 0.00274 0.00000 0.00007 2.05986 A30 1.62351 -0.00042 0.01609 0.00000 0.01718 1.64069 A31 1.49805 0.00088 0.04425 0.00000 0.04253 1.54058 A32 1.62298 0.00104 -0.02425 0.00000 -0.02360 1.59937 A33 2.11662 0.00010 -0.00286 0.00000 -0.00122 2.11541 A34 2.12232 0.00032 0.00828 0.00000 0.00401 2.12633 A35 2.04357 -0.00048 -0.00640 0.00000 -0.00501 2.03856 A36 1.50607 -0.00132 0.02539 0.00000 0.02384 1.52991 D1 -0.10021 -0.00385 -0.10601 0.00000 -0.10282 -0.20303 D2 -3.13297 -0.00146 0.00893 0.00000 0.01166 -3.12131 D3 -3.05668 0.00607 0.09176 0.00000 0.09356 -2.96312 D4 0.19374 0.00847 0.20670 0.00000 0.20804 0.40178 D5 1.80369 -0.00217 -0.04308 0.00000 -0.04017 1.76353 D6 -1.22907 0.00023 0.07186 0.00000 0.07431 -1.15476 D7 1.34022 -0.00229 -0.00183 0.00000 -0.00455 1.33567 D8 -1.69254 0.00011 0.11311 0.00000 0.10993 -1.58261 D9 0.98821 -0.00163 0.00729 0.00000 0.01276 1.00097 D10 -3.11531 -0.00062 0.00127 0.00000 0.00312 -3.11220 D11 -3.12625 -0.00023 0.01097 0.00000 0.01395 -3.11230 D12 -0.94659 0.00079 0.00494 0.00000 0.00431 -0.94228 D13 3.08541 -0.00175 -0.05858 0.00000 -0.05713 3.02828 D14 -0.12849 -0.00323 -0.13631 0.00000 -0.13520 -0.26369 D15 1.58722 -0.00268 -0.13765 0.00000 -0.13326 1.45396 D16 0.05259 0.00071 0.05627 0.00000 0.05698 0.10957 D17 3.12187 -0.00077 -0.02145 0.00000 -0.02108 3.10079 D18 -1.44560 -0.00022 -0.02280 0.00000 -0.01915 -1.46474 D19 1.56783 0.00025 0.06641 0.00000 0.06752 1.63536 D20 -1.64312 -0.00112 -0.00809 0.00000 -0.00706 -1.65019 D21 -0.10754 0.00005 -0.00321 0.00000 -0.00240 -0.10994 D22 -1.92524 0.00134 0.00763 0.00000 0.01453 -1.91071 D23 2.24574 0.00036 0.02368 0.00000 0.02331 2.26905 D24 0.21295 0.00064 0.03253 0.00000 0.03250 0.24545 D25 -1.91993 0.00034 0.02659 0.00000 0.03118 -1.88875 D26 2.24867 0.00020 0.03048 0.00000 0.03107 2.27974 D27 0.20732 0.00072 0.03427 0.00000 0.03439 0.24171 D28 1.86434 -0.00319 -0.06737 0.00000 -0.06499 1.79934 D29 -1.18306 -0.00122 0.03188 0.00000 0.03355 -1.14951 D30 1.40850 -0.00351 -0.02571 0.00000 -0.02875 1.37974 D31 -1.63889 -0.00154 0.07355 0.00000 0.06979 -1.56911 D32 -0.09182 -0.00333 -0.09707 0.00000 -0.09410 -0.18592 D33 -3.13922 -0.00136 0.00218 0.00000 0.00444 -3.13477 D34 -3.05775 0.00682 0.09112 0.00000 0.09561 -2.96214 D35 0.17805 0.00879 0.19037 0.00000 0.19415 0.37220 D36 1.55509 -0.00221 -0.13344 0.00000 -0.12958 1.42551 D37 3.07275 -0.00143 -0.07189 0.00000 -0.06945 3.00330 D38 -0.10962 -0.00321 -0.11576 0.00000 -0.11291 -0.22253 D39 -1.49232 -0.00014 -0.03422 0.00000 -0.03124 -1.52356 D40 0.02534 0.00064 0.02734 0.00000 0.02889 0.05422 D41 3.12615 -0.00114 -0.01653 0.00000 -0.01457 3.11158 D42 -0.10680 0.00010 -0.00417 0.00000 -0.00323 -0.11003 D43 1.55821 0.00029 0.00072 0.00000 0.00270 1.56091 D44 -1.62253 -0.00141 -0.04137 0.00000 -0.03887 -1.66140 Item Value Threshold Converged? Maximum Force 0.017307 0.000450 NO RMS Force 0.004263 0.000300 NO Maximum Displacement 0.329615 0.001800 NO RMS Displacement 0.104760 0.001200 NO Predicted change in Energy=-7.619436D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.553046 -0.302716 -0.288824 2 6 0 -0.542278 0.592402 -0.418839 3 1 0 1.578654 0.103369 -0.357460 4 1 0 0.476898 -1.334849 -0.460702 5 1 0 -0.352909 1.689216 -0.389510 6 6 0 -1.842574 0.134562 -0.316147 7 1 0 -2.692033 0.844149 -0.310373 8 1 0 -2.098393 -0.907923 -0.373959 9 6 0 0.515110 -1.021316 1.821014 10 6 0 -0.773446 -1.616072 2.025608 11 1 0 1.403493 -1.680128 1.854866 12 1 0 0.728359 0.000539 1.950665 13 1 0 -0.844487 -2.726818 2.028836 14 6 0 -1.950434 -0.889614 1.996658 15 1 0 -2.935915 -1.392828 2.028539 16 1 0 -1.954011 0.180464 2.019262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420519 0.000000 3 H 1.105209 2.177447 0.000000 4 H 1.049113 2.180543 1.814661 0.000000 5 H 2.190591 1.113429 2.499375 3.136657 0.000000 6 C 2.435355 1.382365 3.421620 2.749548 2.154399 7 H 3.441846 2.167161 4.334713 3.848734 2.488353 8 H 2.720966 2.162055 3.813615 2.611880 3.129231 9 C 2.229179 2.956196 2.672412 2.303473 3.603728 10 C 2.973396 3.302441 3.764022 2.797174 4.115165 11 H 2.686248 3.757679 2.847091 2.517866 4.413009 12 H 2.266718 2.753065 2.461912 2.767884 3.081751 13 H 3.633307 4.135174 4.424475 3.143476 5.058795 14 C 3.440246 3.164475 4.356873 3.482641 3.859566 15 H 4.327975 3.957309 5.320989 4.224568 4.692321 16 H 3.441810 2.847282 4.258458 3.788893 3.262214 6 7 8 9 10 6 C 0.000000 7 H 1.106855 0.000000 8 H 1.074969 1.851002 0.000000 9 C 3.385584 4.278847 3.414844 0.000000 10 C 3.113128 3.897495 2.831056 1.433866 0.000000 11 H 4.306198 5.275752 4.222223 1.106527 2.184564 12 H 3.430174 4.186054 3.770902 1.051890 2.207820 13 H 3.831790 4.651573 3.264059 2.190989 1.113020 14 C 2.531726 2.979647 2.375301 2.475298 1.383430 15 H 3.004308 3.245621 2.590091 3.477163 2.173963 16 H 2.338516 2.532262 2.633047 2.753204 2.149725 11 12 13 14 15 11 H 0.000000 12 H 1.813732 0.000000 13 H 2.485808 3.149355 0.000000 14 C 3.448745 2.823193 2.144637 0.000000 15 H 4.352374 3.921026 2.480645 1.106984 0.000000 16 H 3.842090 2.689272 3.111820 1.070323 1.854581 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.128884 -1.170191 0.308635 2 6 0 -1.640198 0.043880 -0.222838 3 1 0 -1.506698 -2.125884 -0.098050 4 1 0 -0.682403 -1.241606 1.255310 5 1 0 -2.250459 0.014069 -1.153652 6 6 0 -1.180392 1.263578 0.237433 7 1 0 -1.498003 2.206225 -0.248024 8 1 0 -0.618088 1.367264 1.147720 9 6 0 1.012508 -1.258263 -0.304493 10 6 0 1.632026 -0.070962 0.207840 11 1 0 1.330579 -2.232534 0.112677 12 1 0 0.524696 -1.323550 -1.234143 13 1 0 2.266159 -0.160587 1.118145 14 6 0 1.306060 1.198577 -0.234761 15 1 0 1.704697 2.100969 0.267425 16 1 0 0.722795 1.355913 -1.118299 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5518979 3.0927148 2.0359117 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7645221453 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 5.13D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair\chair_ts_opt_hf_321g_reopt_631g_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999223 -0.001605 0.010165 0.038058 Ang= -4.52 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.531265158 A.U. after 13 cycles NFock= 13 Conv=0.94D-08 -V/T= 2.0111 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015966681 0.020497433 0.020157850 2 6 -0.010181294 -0.006754969 0.009631755 3 1 -0.009951407 -0.005313173 0.000493684 4 1 -0.005615792 -0.021760914 -0.018108170 5 1 -0.001579762 -0.015628971 -0.000518429 6 6 -0.002319369 0.019394613 -0.008065565 7 1 0.009256530 -0.008578812 -0.000236647 8 1 0.000348045 -0.003565536 -0.007403680 9 6 0.000696838 -0.024912955 -0.019407800 10 6 -0.002065245 0.008253333 -0.006844714 11 1 -0.009357460 0.007776107 -0.000513090 12 1 -0.000617992 0.020355746 0.019069723 13 1 0.002736295 0.014860424 -0.000489383 14 6 0.001227909 -0.017971555 0.003267572 15 1 0.011750435 0.006142702 0.000409723 16 1 -0.000294412 0.007206529 0.008557172 ------------------------------------------------------------------- Cartesian Forces: Max 0.024912955 RMS 0.011285334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018002609 RMS 0.006034741 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01873 0.02261 0.02269 0.02703 0.02827 Eigenvalues --- 0.03201 0.03650 0.04168 0.04620 0.05756 Eigenvalues --- 0.05946 0.06354 0.06905 0.08003 0.08086 Eigenvalues --- 0.08512 0.09155 0.09976 0.11585 0.11906 Eigenvalues --- 0.12256 0.12811 0.15290 0.15379 0.15598 Eigenvalues --- 0.15669 0.16376 0.17633 0.32143 0.33140 Eigenvalues --- 0.33885 0.35879 0.36542 0.36699 0.36944 Eigenvalues --- 0.36945 0.36948 0.37855 0.42801 0.45037 Eigenvalues --- 0.47602 0.47885 RFO step: Lambda=-1.52319204D-02 EMin= 1.87291404D-02 Quartic linear search produced a step of -0.04298. Iteration 1 RMS(Cart)= 0.03495532 RMS(Int)= 0.00149910 Iteration 2 RMS(Cart)= 0.00111708 RMS(Int)= 0.00064178 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00064177 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68439 -0.00558 -0.00138 -0.00655 -0.00787 2.67653 R2 2.08854 -0.01122 -0.00138 -0.02447 -0.02585 2.06269 R3 1.98254 0.01800 0.00104 0.04360 0.04490 2.02744 R4 4.21254 -0.01403 -0.01104 -0.09773 -0.11156 4.10098 R5 4.28348 0.00550 -0.01731 0.10363 0.08766 4.37114 R6 2.10407 -0.01568 -0.00159 -0.03533 -0.03692 2.06716 R7 2.61229 -0.01406 0.00029 -0.02628 -0.02572 2.58657 R8 4.35293 0.00534 -0.01618 0.09306 0.07800 4.43093 R9 2.09165 -0.01261 -0.00145 -0.02768 -0.02914 2.06252 R10 2.03140 0.00115 0.00000 0.00303 0.00330 2.03470 R11 4.41915 0.00378 -0.02211 0.10444 0.08221 4.50137 R12 4.48867 0.00407 -0.02055 0.10084 0.08013 4.56879 R13 2.70961 -0.01561 -0.00195 -0.02806 -0.03026 2.67935 R14 2.09103 -0.01216 -0.00144 -0.02667 -0.02810 2.06293 R15 1.98778 0.01579 0.00091 0.03694 0.03824 2.02603 R16 2.10330 -0.01501 -0.00157 -0.03369 -0.03526 2.06804 R17 2.61430 -0.01322 0.00023 -0.02806 -0.02791 2.58639 R18 2.09190 -0.01324 -0.00146 -0.02921 -0.03066 2.06123 R19 2.02262 0.00481 0.00021 0.01110 0.01132 2.03394 A1 2.06954 0.00375 0.00130 0.00910 0.01004 2.07958 A2 2.15193 -0.00775 -0.00060 -0.03598 -0.03751 2.11443 A3 1.85109 -0.00152 -0.00219 -0.00375 -0.00540 1.84568 A4 1.63660 -0.00471 -0.00327 -0.01075 -0.01228 1.62432 A5 2.00277 0.00224 0.00124 -0.00404 -0.00421 1.99856 A6 1.76503 -0.00085 -0.00143 -0.00149 -0.00351 1.76151 A7 1.51119 -0.00055 -0.00205 0.00169 -0.00010 1.51109 A8 1.87454 0.01133 -0.00143 0.09683 0.09423 1.96877 A9 2.07965 -0.00451 -0.00046 -0.02671 -0.02716 2.05249 A10 2.10574 0.00672 0.00153 0.04307 0.04470 2.15044 A11 2.07634 -0.00193 -0.00036 -0.01441 -0.01470 2.06164 A12 2.10592 0.00356 0.00030 0.01460 0.01487 2.12080 A13 2.14248 -0.00453 -0.00052 -0.01572 -0.01617 2.12631 A14 1.68355 -0.00468 -0.00347 -0.03197 -0.03527 1.64827 A15 2.02568 0.00108 0.00052 0.00319 0.00359 2.02927 A16 1.51641 0.00033 -0.00105 0.00633 0.00542 1.52183 A17 1.63224 0.00419 0.00189 0.01424 0.01587 1.64811 A18 1.49475 -0.00329 -0.00170 -0.01495 -0.01662 1.47813 A19 1.85882 -0.00063 -0.00280 -0.00384 -0.00635 1.85246 A20 1.77953 -0.00126 -0.00001 -0.00368 -0.00411 1.77542 A21 1.64083 -0.00361 -0.00370 -0.00809 -0.01042 1.63041 A22 1.53337 -0.00162 -0.00067 -0.00398 -0.00436 1.52901 A23 1.83142 0.01224 -0.00198 0.10342 0.10080 1.93221 A24 2.06028 0.00350 0.00146 0.00955 0.01053 2.07081 A25 2.17432 -0.00895 -0.00109 -0.04360 -0.04570 2.12862 A26 1.99528 0.00336 0.00138 0.00304 0.00274 1.99803 A27 2.06203 -0.00426 -0.00008 -0.02110 -0.02098 2.04105 A28 2.14570 0.00489 0.00060 0.02371 0.02385 2.16955 A29 2.05986 -0.00035 0.00000 -0.00137 -0.00099 2.05887 A30 1.64069 -0.00142 -0.00074 -0.01180 -0.01246 1.62823 A31 1.54058 -0.00046 -0.00183 0.00339 0.00180 1.54238 A32 1.59937 0.00314 0.00101 0.01397 0.01482 1.61419 A33 2.11541 0.00105 0.00005 0.00014 0.00024 2.11565 A34 2.12633 -0.00169 -0.00017 0.00321 0.00303 2.12936 A35 2.03856 0.00056 0.00022 -0.00377 -0.00358 2.03498 A36 1.52991 -0.00399 -0.00102 -0.01871 -0.01954 1.51037 D1 -0.20303 -0.00057 0.00442 -0.02126 -0.01688 -0.21991 D2 -3.12131 -0.00172 -0.00050 -0.02927 -0.02993 3.13195 D3 -2.96312 0.00428 -0.00402 0.07528 0.07043 -2.89269 D4 0.40178 0.00313 -0.00894 0.06726 0.05738 0.45916 D5 1.76353 -0.00070 0.00173 -0.02089 -0.01978 1.74375 D6 -1.15476 -0.00184 -0.00319 -0.02891 -0.03283 -1.18758 D7 1.33567 -0.00357 0.00020 -0.02472 -0.02334 1.31234 D8 -1.58261 -0.00472 -0.00472 -0.03274 -0.03638 -1.61899 D9 1.00097 -0.00439 -0.00055 -0.01449 -0.01476 0.98622 D10 -3.11220 -0.00133 -0.00013 -0.00723 -0.00773 -3.11993 D11 -3.11230 -0.00123 -0.00060 -0.00657 -0.00747 -3.11977 D12 -0.94228 0.00183 -0.00019 0.00069 -0.00045 -0.94273 D13 3.02828 -0.00063 0.00246 -0.00515 -0.00261 3.02567 D14 -0.26369 0.00036 0.00581 0.01217 0.01794 -0.24575 D15 1.45396 0.00134 0.00573 0.00474 0.01091 1.46487 D16 0.10957 -0.00145 -0.00245 -0.01158 -0.01420 0.09537 D17 3.10079 -0.00046 0.00091 0.00574 0.00635 3.10714 D18 -1.46474 0.00052 0.00082 -0.00170 -0.00069 -1.46543 D19 1.63536 -0.00372 -0.00290 -0.04195 -0.04457 1.59079 D20 -1.65019 -0.00254 0.00030 -0.02435 -0.02401 -1.67420 D21 -0.10994 -0.00008 0.00010 -0.01021 -0.00998 -0.11992 D22 -1.91071 0.00435 -0.00062 0.04557 0.04493 -1.86578 D23 2.26905 0.00075 -0.00100 0.03036 0.02944 2.29848 D24 0.24545 -0.00022 -0.00140 0.02733 0.02593 0.27137 D25 -1.88875 0.00125 -0.00134 0.02345 0.02221 -1.86654 D26 2.27974 0.00024 -0.00134 0.02317 0.02191 2.30166 D27 0.24171 -0.00025 -0.00148 0.02716 0.02567 0.26738 D28 1.79934 -0.00084 0.00279 -0.02337 -0.02117 1.77817 D29 -1.14951 -0.00248 -0.00144 -0.03062 -0.03264 -1.18215 D30 1.37974 -0.00428 0.00124 -0.02949 -0.02722 1.35253 D31 -1.56911 -0.00592 -0.00300 -0.03674 -0.03869 -1.60779 D32 -0.18592 -0.00076 0.00404 -0.02131 -0.01727 -0.20319 D33 -3.13477 -0.00240 -0.00019 -0.02856 -0.02874 3.11967 D34 -2.96214 0.00532 -0.00411 0.07988 0.07438 -2.88776 D35 0.37220 0.00368 -0.00835 0.07263 0.06291 0.43510 D36 1.42551 0.00243 0.00557 0.01643 0.02166 1.44718 D37 3.00330 0.00111 0.00298 0.01326 0.01623 3.01953 D38 -0.22253 -0.00019 0.00485 0.00693 0.01163 -0.21090 D39 -1.52356 0.00120 0.00134 0.01125 0.01212 -1.51144 D40 0.05422 -0.00012 -0.00124 0.00808 0.00669 0.06092 D41 3.11158 -0.00142 0.00063 0.00175 0.00209 3.11367 D42 -0.11003 0.00015 0.00014 -0.00968 -0.00939 -0.11942 D43 1.56091 0.00028 -0.00012 -0.01456 -0.01450 1.54641 D44 -1.66140 -0.00093 0.00167 -0.02046 -0.01875 -1.68014 Item Value Threshold Converged? Maximum Force 0.018003 0.000450 NO RMS Force 0.006035 0.000300 NO Maximum Displacement 0.133157 0.001800 NO RMS Displacement 0.035085 0.001200 NO Predicted change in Energy=-8.676805D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.551841 -0.323757 -0.260318 2 6 0 -0.550734 0.555271 -0.393380 3 1 0 1.564107 0.079227 -0.326337 4 1 0 0.468319 -1.361757 -0.518465 5 1 0 -0.350715 1.629727 -0.347131 6 6 0 -1.853167 0.138375 -0.335418 7 1 0 -2.680504 0.850236 -0.334200 8 1 0 -2.120018 -0.902270 -0.407299 9 6 0 0.514802 -1.007641 1.798921 10 6 0 -0.763506 -1.587588 1.998651 11 1 0 1.393951 -1.653850 1.833897 12 1 0 0.711597 0.022579 2.021128 13 1 0 -0.820128 -2.680376 1.983301 14 6 0 -1.937525 -0.884106 2.003437 15 1 0 -2.901267 -1.392894 2.049140 16 1 0 -1.957971 0.191261 2.043707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416357 0.000000 3 H 1.091530 2.168794 0.000000 4 H 1.072875 2.174652 1.820467 0.000000 5 H 2.153658 1.093894 2.463945 3.106308 0.000000 6 C 2.450156 1.368756 3.417798 2.770054 2.116986 7 H 3.439734 2.150912 4.314074 3.852526 2.456764 8 H 2.737720 2.141791 3.813485 2.631155 3.089509 9 C 2.170146 2.895556 2.607498 2.344746 3.508614 10 C 2.903506 3.218529 3.688038 2.811452 4.003025 11 H 2.619929 3.690904 2.774728 2.544742 4.310756 12 H 2.313108 2.776165 2.498115 2.902603 3.052882 13 H 3.531257 4.023754 4.316760 3.107681 4.922220 14 C 3.411088 3.120854 4.314775 3.517986 3.789789 15 H 4.289593 3.909764 5.267789 4.236470 4.624249 16 H 3.445712 2.837642 4.246728 3.855318 3.220026 6 7 8 9 10 6 C 0.000000 7 H 1.091437 0.000000 8 H 1.076717 1.841403 0.000000 9 C 3.387629 4.267539 3.438137 0.000000 10 C 3.100675 3.880729 2.845765 1.417851 0.000000 11 H 4.296716 5.250930 4.235068 1.091655 2.164753 12 H 3.484929 4.211761 3.843260 1.072127 2.183820 13 H 3.793281 4.614870 3.250590 2.148040 1.094361 14 C 2.553982 3.004081 2.417701 2.463939 1.368660 15 H 3.021493 3.280347 2.623958 3.446819 2.147202 16 H 2.382020 2.571137 2.688773 2.758966 2.143147 11 12 13 14 15 11 H 0.000000 12 H 1.819636 0.000000 13 H 2.445040 3.107020 0.000000 14 C 3.423446 2.800042 2.115553 0.000000 15 H 4.308518 3.880352 2.448077 1.090758 0.000000 16 H 3.831949 2.674987 3.089438 1.076315 1.843742 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069558 -1.197318 0.293942 2 6 0 -1.595152 0.009902 -0.228015 3 1 0 -1.414904 -2.148451 -0.115351 4 1 0 -0.701692 -1.253153 1.300231 5 1 0 -2.166627 -0.046865 -1.159034 6 6 0 -1.229598 1.246776 0.230245 7 1 0 -1.569222 2.160407 -0.260843 8 1 0 -0.693733 1.374002 1.155438 9 6 0 1.019831 -1.231901 -0.291542 10 6 0 1.591861 -0.039078 0.218613 11 1 0 1.349586 -2.187946 0.119495 12 1 0 0.619010 -1.289698 -1.284245 13 1 0 2.189662 -0.126591 1.131083 14 6 0 1.282743 1.217151 -0.228116 15 1 0 1.666791 2.106104 0.273900 16 1 0 0.720365 1.378997 -1.131438 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5578066 3.1793012 2.0771919 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3842678307 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.78D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair\chair_ts_opt_hf_321g_reopt_631g_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 -0.000070 0.004893 -0.011418 Ang= -1.42 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543879678 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008290785 -0.011953019 0.024457408 2 6 -0.009253229 -0.000155786 0.005073975 3 1 -0.002648503 -0.001439731 -0.000749361 4 1 -0.002143895 -0.004631686 -0.013089113 5 1 0.000030287 -0.002366536 0.000154244 6 6 0.001122607 0.004974840 -0.007274474 7 1 0.002624351 -0.001907164 -0.000271448 8 1 -0.000886291 -0.003006675 -0.006238018 9 6 0.008411952 0.008817304 -0.025898393 10 6 -0.007414757 0.001445210 -0.002506818 11 1 -0.002022892 0.002347494 0.000341274 12 1 -0.000848612 0.005284091 0.014684404 13 1 0.000162778 0.002499557 -0.000698538 14 6 0.002128837 -0.004584654 0.004254534 15 1 0.002478874 0.001434637 0.000382966 16 1 -0.000032292 0.003242119 0.007377358 ------------------------------------------------------------------- Cartesian Forces: Max 0.025898393 RMS 0.007263434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016612637 RMS 0.003264159 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.26D-02 DEPred=-8.68D-03 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 3.45D-01 DXNew= 8.4853D-01 1.0357D+00 Trust test= 1.45D+00 RLast= 3.45D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01516 0.02183 0.02264 0.02280 0.02795 Eigenvalues --- 0.03172 0.03360 0.04169 0.04378 0.04632 Eigenvalues --- 0.06025 0.06244 0.06449 0.07151 0.08041 Eigenvalues --- 0.08623 0.09381 0.09781 0.11477 0.11888 Eigenvalues --- 0.12080 0.12378 0.14582 0.15219 0.15513 Eigenvalues --- 0.15689 0.16376 0.17833 0.31451 0.33131 Eigenvalues --- 0.33845 0.35851 0.36541 0.36716 0.36939 Eigenvalues --- 0.36946 0.36948 0.40015 0.42614 0.45564 Eigenvalues --- 0.47600 0.60296 RFO step: Lambda=-1.44793788D-02 EMin= 1.51618309D-02 Quartic linear search produced a step of 1.49371. Iteration 1 RMS(Cart)= 0.07430233 RMS(Int)= 0.02209908 Iteration 2 RMS(Cart)= 0.02008294 RMS(Int)= 0.00552783 Iteration 3 RMS(Cart)= 0.00047989 RMS(Int)= 0.00550716 Iteration 4 RMS(Cart)= 0.00000645 RMS(Int)= 0.00550716 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00550716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67653 0.00464 -0.01175 0.02859 0.01793 2.69445 R2 2.06269 -0.00294 -0.03861 0.00184 -0.03677 2.02592 R3 2.02744 0.00317 0.06707 -0.01370 0.05710 2.08454 R4 4.10098 -0.01661 -0.16663 -0.23009 -0.40454 3.69644 R5 4.37114 0.00340 0.13094 0.06351 0.19616 4.56730 R6 2.06716 -0.00231 -0.05514 0.01220 -0.04294 2.02422 R7 2.58657 -0.00528 -0.03842 -0.00827 -0.04529 2.54129 R8 4.43093 0.00248 0.11650 0.04502 0.16330 4.59423 R9 2.06252 -0.00323 -0.04352 0.00229 -0.04123 2.02129 R10 2.03470 0.00135 0.00493 0.00678 0.01294 2.04764 R11 4.50137 0.00422 0.12280 0.11271 0.23449 4.73586 R12 4.56879 0.00395 0.11968 0.10514 0.22399 4.79278 R13 2.67935 0.00347 -0.04521 0.03573 -0.01049 2.66886 R14 2.06293 -0.00301 -0.04198 0.00292 -0.03906 2.02387 R15 2.02603 0.00315 0.05713 -0.00949 0.05286 2.07888 R16 2.06804 -0.00249 -0.05267 0.01017 -0.04250 2.02554 R17 2.58639 -0.00456 -0.04169 -0.00558 -0.04820 2.53819 R18 2.06123 -0.00284 -0.04580 0.00539 -0.04041 2.02082 R19 2.03394 0.00157 0.01691 0.00180 0.01832 2.05226 A1 2.07958 0.00109 0.01500 -0.01806 -0.00837 2.07121 A2 2.11443 -0.00524 -0.05602 -0.02734 -0.09690 2.01752 A3 1.84568 -0.00096 -0.00807 -0.00045 -0.00903 1.83665 A4 1.62432 -0.00267 -0.01834 -0.01656 -0.02082 1.60350 A5 1.99856 0.00132 -0.00629 -0.01043 -0.03565 1.96290 A6 1.76151 -0.00117 -0.00525 -0.00610 -0.01720 1.74431 A7 1.51109 -0.00014 -0.00015 0.00274 0.00401 1.51510 A8 1.96877 0.00982 0.14076 0.13609 0.26727 2.23604 A9 2.05249 -0.00186 -0.04057 -0.00253 -0.04333 2.00916 A10 2.15044 0.00270 0.06677 0.00252 0.06908 2.21953 A11 2.06164 -0.00064 -0.02196 0.00236 -0.01976 2.04188 A12 2.12080 0.00072 0.02222 -0.00287 0.01912 2.13992 A13 2.12631 -0.00123 -0.02415 0.00274 -0.02193 2.10438 A14 1.64827 -0.00301 -0.05269 -0.03622 -0.08782 1.56045 A15 2.02927 0.00056 0.00537 0.00238 0.00711 2.03639 A16 1.52183 0.00023 0.00810 0.00727 0.01562 1.53745 A17 1.64811 0.00260 0.02370 0.01257 0.03524 1.68335 A18 1.47813 -0.00251 -0.02483 -0.01572 -0.04072 1.43741 A19 1.85246 -0.00088 -0.00949 0.00002 -0.01175 1.84071 A20 1.77542 -0.00157 -0.00614 -0.01294 -0.02394 1.75148 A21 1.63041 -0.00225 -0.01556 -0.01285 -0.01810 1.61230 A22 1.52901 -0.00065 -0.00651 -0.00270 -0.00744 1.52157 A23 1.93221 0.01018 0.15056 0.14179 0.28663 2.21884 A24 2.07081 0.00158 0.01573 -0.00943 0.00062 2.07143 A25 2.12862 -0.00605 -0.06827 -0.03351 -0.11529 2.01333 A26 1.99803 0.00159 0.00410 -0.01269 -0.02929 1.96873 A27 2.04105 -0.00092 -0.03134 0.00545 -0.02498 2.01607 A28 2.16955 0.00162 0.03563 0.00034 0.03307 2.20263 A29 2.05887 -0.00055 -0.00148 -0.00479 -0.00462 2.05425 A30 1.62823 -0.00195 -0.01861 -0.03215 -0.05020 1.57803 A31 1.54238 -0.00020 0.00269 0.00455 0.00857 1.55095 A32 1.61419 0.00266 0.02213 0.01748 0.03890 1.65309 A33 2.11565 0.00072 0.00036 0.00774 0.00878 2.12443 A34 2.12936 -0.00099 0.00452 -0.00747 -0.00366 2.12570 A35 2.03498 0.00024 -0.00535 0.00076 -0.00467 2.03031 A36 1.51037 -0.00273 -0.02919 -0.01868 -0.04715 1.46323 D1 -0.21991 -0.00112 -0.02521 -0.03881 -0.06206 -0.28197 D2 3.13195 -0.00214 -0.04470 -0.05218 -0.09585 3.03610 D3 -2.89269 0.00537 0.10520 0.09968 0.19957 -2.69313 D4 0.45916 0.00435 0.08571 0.08632 0.16578 0.62494 D5 1.74375 -0.00271 -0.02954 -0.05654 -0.09431 1.64944 D6 -1.18758 -0.00373 -0.04903 -0.06991 -0.12810 -1.31568 D7 1.31234 -0.00274 -0.03486 -0.04547 -0.06911 1.24322 D8 -1.61899 -0.00376 -0.05435 -0.05884 -0.10290 -1.72190 D9 0.98622 -0.00053 -0.02204 0.04641 0.03122 1.01744 D10 -3.11993 0.00009 -0.01155 0.02930 0.01550 -3.10443 D11 -3.11977 -0.00028 -0.01116 0.02299 0.01027 -3.10951 D12 -0.94273 0.00034 -0.00067 0.00588 -0.00546 -0.94819 D13 3.02567 -0.00013 -0.00389 -0.00005 -0.00276 3.02291 D14 -0.24575 0.00042 0.02680 0.02150 0.04861 -0.19714 D15 1.46487 0.00139 0.01629 0.01379 0.03346 1.49833 D16 0.09537 -0.00101 -0.02121 -0.01293 -0.03471 0.06066 D17 3.10714 -0.00047 0.00948 0.00863 0.01666 3.12380 D18 -1.46543 0.00050 -0.00103 0.00091 0.00151 -1.46392 D19 1.59079 -0.00210 -0.06657 -0.04111 -0.10537 1.48542 D20 -1.67420 -0.00156 -0.03586 -0.02099 -0.05592 -1.73012 D21 -0.11992 0.00002 -0.01490 -0.00652 -0.02016 -0.14008 D22 -1.86578 0.00127 0.06711 0.02168 0.09003 -1.77576 D23 2.29848 0.00051 0.04397 0.02375 0.06822 2.36671 D24 0.27137 -0.00003 0.03873 0.02112 0.05969 0.33106 D25 -1.86654 0.00090 0.03317 0.03004 0.06506 -1.80148 D26 2.30166 0.00019 0.03273 0.02212 0.05565 2.35730 D27 0.26738 -0.00001 0.03835 0.02138 0.05966 0.32704 D28 1.77817 -0.00291 -0.03163 -0.06261 -0.10241 1.67576 D29 -1.18215 -0.00380 -0.04876 -0.06874 -0.12595 -1.30810 D30 1.35253 -0.00305 -0.04065 -0.05159 -0.08265 1.26988 D31 -1.60779 -0.00394 -0.05779 -0.05772 -0.10619 -1.71398 D32 -0.20319 -0.00116 -0.02580 -0.04102 -0.06430 -0.26749 D33 3.11967 -0.00205 -0.04293 -0.04715 -0.08784 3.03183 D34 -2.88776 0.00560 0.11110 0.10194 0.20430 -2.68346 D35 0.43510 0.00470 0.09396 0.09581 0.18076 0.61587 D36 1.44718 0.00184 0.03236 0.01566 0.04663 1.49381 D37 3.01953 0.00047 0.02425 0.00195 0.02621 3.04574 D38 -0.21090 0.00003 0.01737 0.01611 0.03255 -0.17836 D39 -1.51144 0.00097 0.01811 0.00848 0.02446 -1.48698 D40 0.06092 -0.00040 0.01000 -0.00522 0.00403 0.06495 D41 3.11367 -0.00084 0.00312 0.00894 0.01037 3.12404 D42 -0.11942 0.00005 -0.01403 -0.00672 -0.01949 -0.13891 D43 1.54641 -0.00068 -0.02166 -0.03449 -0.05482 1.49158 D44 -1.68014 -0.00107 -0.02800 -0.02059 -0.04816 -1.72830 Item Value Threshold Converged? Maximum Force 0.016613 0.000450 NO RMS Force 0.003264 0.000300 NO Maximum Displacement 0.335482 0.001800 NO RMS Displacement 0.089676 0.001200 NO Predicted change in Energy=-1.800833D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.541152 -0.414451 -0.169597 2 6 0 -0.566548 0.468826 -0.330372 3 1 0 1.533020 -0.013951 -0.241279 4 1 0 0.445304 -1.394442 -0.666834 5 1 0 -0.333409 1.510789 -0.244524 6 6 0 -1.868646 0.137321 -0.386102 7 1 0 -2.649354 0.868287 -0.402531 8 1 0 -2.169717 -0.898411 -0.489691 9 6 0 0.519680 -0.927431 1.717890 10 6 0 -0.744506 -1.519187 1.932950 11 1 0 1.391454 -1.548207 1.758545 12 1 0 0.669959 0.050574 2.198658 13 1 0 -0.770098 -2.588945 1.870723 14 6 0 -1.916813 -0.871423 2.033753 15 1 0 -2.844841 -1.397113 2.111052 16 1 0 -1.967556 0.210201 2.116993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425843 0.000000 3 H 1.072073 2.156200 0.000000 4 H 1.103093 2.146816 1.808309 0.000000 5 H 2.115897 1.071172 2.410062 3.037286 0.000000 6 C 2.481623 1.344790 3.408106 2.789171 2.064803 7 H 3.446594 2.121994 4.277453 3.842748 2.408606 8 H 2.772272 2.113025 3.815002 2.667539 3.039142 9 C 1.956072 2.706437 2.387393 2.431160 3.244033 10 C 2.700752 3.017697 3.490005 2.861833 3.753818 11 H 2.392937 3.502252 2.524535 2.607932 4.042882 12 H 2.416913 2.846028 2.588885 3.217077 3.017965 13 H 3.257408 3.773092 4.049136 3.056671 4.633875 14 C 3.332442 3.034563 4.220471 3.625785 3.656864 15 H 4.199040 3.825297 5.158708 4.306009 4.506875 16 H 3.451420 2.831838 4.226787 4.018267 3.152576 6 7 8 9 10 6 C 0.000000 7 H 1.069620 0.000000 8 H 1.083566 1.832722 0.000000 9 C 3.356275 4.214685 3.479528 0.000000 10 C 3.063611 3.844861 2.878503 1.412300 0.000000 11 H 4.250738 5.180524 4.261308 1.070983 2.143265 12 H 3.623951 4.295659 4.023873 1.100098 2.129662 13 H 3.705752 4.544420 3.223104 2.108913 1.071872 14 C 2.622134 3.081994 2.536229 2.457520 1.343155 15 H 3.089211 3.389447 2.732830 3.419821 2.111404 16 H 2.506109 2.691826 2.839839 2.764025 2.126148 11 12 13 14 15 11 H 0.000000 12 H 1.808412 0.000000 13 H 2.401672 3.024626 0.000000 14 C 3.387980 2.751120 2.071574 0.000000 15 H 4.253620 3.802274 2.404742 1.069374 0.000000 16 H 3.808337 2.643603 3.054468 1.086008 1.831152 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.894555 -1.243019 0.278937 2 6 0 -1.483965 -0.057728 -0.250883 3 1 0 -1.179645 -2.189282 -0.136577 4 1 0 -0.797304 -1.277005 1.377209 5 1 0 -1.964877 -0.174566 -1.200873 6 6 0 -1.339572 1.197399 0.209842 7 1 0 -1.730079 2.049227 -0.305890 8 1 0 -0.876153 1.381449 1.171863 9 6 0 0.978902 -1.179444 -0.279932 10 6 0 1.490230 0.024337 0.253027 11 1 0 1.330569 -2.108804 0.119601 12 1 0 0.868035 -1.200565 -1.374225 13 1 0 2.003263 -0.066668 1.189737 14 6 0 1.248153 1.262238 -0.208561 15 1 0 1.603385 2.132139 0.301971 16 1 0 0.747646 1.431380 -1.157401 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5564393 3.4154055 2.1901361 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0771119008 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.33D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair\chair_ts_opt_hf_321g_reopt_631g_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999620 -0.000469 0.013139 -0.024243 Ang= -3.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.564083973 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002816138 -0.039687485 0.037539558 2 6 -0.008290931 0.013912529 -0.005390339 3 1 0.009346510 0.006682005 -0.005757573 4 1 0.002426887 0.006405073 0.004500369 5 1 0.002369833 0.015249362 0.002182808 6 6 0.007465034 -0.016646747 -0.008857666 7 1 -0.007633516 0.009000328 -0.000591830 8 1 -0.002221742 0.000200987 -0.003489473 9 6 0.013435836 0.042033616 -0.041114001 10 6 -0.017592572 -0.013248059 0.007424462 11 1 0.009027328 -0.008425306 0.005073284 12 1 0.001837177 -0.005545177 -0.003315742 13 1 -0.002491363 -0.014543345 -0.001927001 14 6 0.005870347 0.013039247 0.008785760 15 1 -0.010559549 -0.006424053 0.000799427 16 1 -0.000173143 -0.002002975 0.004137956 ------------------------------------------------------------------- Cartesian Forces: Max 0.042033616 RMS 0.013998347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030976380 RMS 0.005904070 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.02D-02 DEPred=-1.80D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 9.34D-01 DXNew= 1.4270D+00 2.8027D+00 Trust test= 1.12D+00 RLast= 9.34D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01192 0.02153 0.02256 0.02293 0.02747 Eigenvalues --- 0.02993 0.03207 0.03992 0.04214 0.04672 Eigenvalues --- 0.06271 0.06569 0.07045 0.07546 0.08023 Eigenvalues --- 0.08890 0.09701 0.09915 0.11253 0.11898 Eigenvalues --- 0.12427 0.12684 0.14199 0.14770 0.15699 Eigenvalues --- 0.15776 0.17214 0.17991 0.28963 0.33083 Eigenvalues --- 0.33491 0.35806 0.36542 0.36794 0.36944 Eigenvalues --- 0.36948 0.36972 0.40449 0.41940 0.45530 Eigenvalues --- 0.47595 0.76118 RFO step: Lambda=-1.20907569D-02 EMin= 1.19239135D-02 Quartic linear search produced a step of 0.24760. Iteration 1 RMS(Cart)= 0.04022689 RMS(Int)= 0.01061814 Iteration 2 RMS(Cart)= 0.00938176 RMS(Int)= 0.00298612 Iteration 3 RMS(Cart)= 0.00007586 RMS(Int)= 0.00298530 Iteration 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.00298530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69445 0.02011 0.00444 0.03521 0.03991 2.73436 R2 2.02592 0.01153 -0.00910 0.01066 0.00156 2.02748 R3 2.08454 -0.00406 0.01414 0.02368 0.04077 2.12531 R4 3.69644 -0.01615 -0.10017 -0.23416 -0.33274 3.36370 R5 4.56730 -0.00744 0.04857 -0.05649 -0.01045 4.55685 R6 2.02422 0.01552 -0.01063 0.01235 0.00172 2.02594 R7 2.54129 0.00627 -0.01121 -0.00907 -0.01969 2.52160 R8 4.59423 -0.00833 0.04043 -0.06857 -0.02961 4.56461 R9 2.02129 0.01173 -0.01021 0.00850 -0.00171 2.01958 R10 2.04764 0.00143 0.00320 0.00468 0.00839 2.05603 R11 4.73586 0.00577 0.05806 0.10436 0.16184 4.89769 R12 4.79278 0.00487 0.05546 0.10019 0.15535 4.94813 R13 2.66886 0.03098 -0.00260 0.04287 0.03987 2.70873 R14 2.02387 0.01242 -0.00967 0.01123 0.00156 2.02543 R15 2.07888 -0.00297 0.01309 0.02345 0.04083 2.11971 R16 2.02554 0.01469 -0.01052 0.01150 0.00098 2.02653 R17 2.53819 0.00662 -0.01193 -0.00724 -0.01932 2.51888 R18 2.02082 0.01238 -0.01001 0.00878 -0.00122 2.01960 R19 2.05226 -0.00073 0.00454 0.00538 0.00998 2.06224 A1 2.07121 -0.00484 -0.00207 -0.03448 -0.03907 2.03214 A2 2.01752 -0.00042 -0.02399 -0.02375 -0.05578 1.96174 A3 1.83665 0.00158 -0.00224 0.01558 0.01068 1.84734 A4 1.60350 0.00086 -0.00516 0.00088 0.00143 1.60493 A5 1.96290 -0.00031 -0.00883 -0.01180 -0.03230 1.93060 A6 1.74431 0.00138 -0.00426 0.01104 0.00388 1.74819 A7 1.51510 0.00069 0.00099 0.00930 0.01080 1.52590 A8 2.23604 0.00484 0.06618 0.08131 0.14340 2.37945 A9 2.00916 0.00358 -0.01073 0.00677 -0.00433 2.00484 A10 2.21953 -0.00584 0.01711 -0.01275 0.00485 2.22438 A11 2.04188 0.00223 -0.00489 0.00645 0.00125 2.04312 A12 2.13992 -0.00406 0.00474 -0.00338 0.00088 2.14080 A13 2.10438 0.00494 -0.00543 0.00372 -0.00133 2.10305 A14 1.56045 0.00046 -0.02175 -0.02800 -0.04987 1.51058 A15 2.03639 -0.00088 0.00176 0.00066 0.00193 2.03831 A16 1.53745 0.00101 0.00387 0.01224 0.01634 1.55379 A17 1.68335 -0.00199 0.00873 0.00353 0.01204 1.69539 A18 1.43741 0.00146 -0.01008 -0.00419 -0.01434 1.42307 A19 1.84071 0.00060 -0.00291 0.01598 0.00971 1.85042 A20 1.75148 0.00122 -0.00593 0.00618 -0.00242 1.74906 A21 1.61230 -0.00006 -0.00448 0.00012 -0.00041 1.61190 A22 1.52157 0.00098 -0.00184 0.00504 0.00362 1.52519 A23 2.21884 0.00472 0.07097 0.08954 0.15807 2.37692 A24 2.07143 -0.00394 0.00015 -0.03173 -0.03412 2.03731 A25 2.01333 0.00024 -0.02855 -0.02477 -0.06133 1.95200 A26 1.96873 -0.00108 -0.00725 -0.01467 -0.03413 1.93460 A27 2.01607 0.00438 -0.00619 0.00974 0.00345 2.01952 A28 2.20263 -0.00540 0.00819 -0.01380 -0.00579 2.19684 A29 2.05425 0.00090 -0.00114 0.00379 0.00285 2.05710 A30 1.57803 -0.00170 -0.01243 -0.02779 -0.04048 1.53755 A31 1.55095 0.00139 0.00212 0.00867 0.01152 1.56246 A32 1.65309 -0.00093 0.00963 0.00552 0.01491 1.66800 A33 2.12443 -0.00152 0.00217 0.00197 0.00392 2.12835 A34 2.12570 0.00230 -0.00091 -0.00240 -0.00289 2.12280 A35 2.03031 -0.00069 -0.00116 0.00162 0.00012 2.03043 A36 1.46323 0.00138 -0.01167 -0.00629 -0.01770 1.44552 D1 -0.28197 -0.00336 -0.01537 -0.04968 -0.06309 -0.34505 D2 3.03610 -0.00344 -0.02373 -0.05383 -0.07581 2.96029 D3 -2.69313 0.00417 0.04941 0.04896 0.09548 -2.59764 D4 0.62494 0.00409 0.04105 0.04480 0.08276 0.70770 D5 1.64944 -0.00296 -0.02335 -0.04239 -0.07045 1.57899 D6 -1.31568 -0.00304 -0.03172 -0.04654 -0.08317 -1.39886 D7 1.24322 -0.00214 -0.01711 -0.03886 -0.05066 1.19257 D8 -1.72190 -0.00222 -0.02548 -0.04301 -0.06338 -1.78528 D9 1.01744 0.00490 0.00773 0.04495 0.05704 1.07448 D10 -3.10443 0.00131 0.00384 0.01889 0.02184 -3.08259 D11 -3.10951 0.00078 0.00254 0.01774 0.01961 -3.08989 D12 -0.94819 -0.00282 -0.00135 -0.00832 -0.01558 -0.96377 D13 3.02291 0.00005 -0.00068 -0.01247 -0.01302 3.00989 D14 -0.19714 0.00012 0.01204 0.00309 0.01516 -0.18198 D15 1.49833 -0.00161 0.00828 -0.00920 -0.00031 1.49801 D16 0.06066 -0.00013 -0.00859 -0.01667 -0.02550 0.03516 D17 3.12380 -0.00006 0.00413 -0.00111 0.00267 3.12647 D18 -1.46392 -0.00178 0.00037 -0.01340 -0.01280 -1.47672 D19 1.48542 0.00012 -0.02609 -0.03091 -0.05669 1.42873 D20 -1.73012 0.00003 -0.01385 -0.01643 -0.03016 -1.76027 D21 -0.14008 0.00006 -0.00499 -0.00078 -0.00536 -0.14544 D22 -1.77576 -0.00458 0.02229 0.00780 0.02980 -1.74596 D23 2.36671 -0.00046 0.01689 0.01030 0.02724 2.39395 D24 0.33106 0.00035 0.01478 0.00823 0.02294 0.35401 D25 -1.80148 -0.00163 0.01611 0.01339 0.02948 -1.77200 D26 2.35730 -0.00014 0.01378 0.01093 0.02484 2.38214 D27 0.32704 0.00045 0.01477 0.00848 0.02321 0.35025 D28 1.67576 -0.00323 -0.02536 -0.04716 -0.07729 1.59846 D29 -1.30810 -0.00248 -0.03119 -0.04563 -0.08158 -1.38969 D30 1.26988 -0.00217 -0.02046 -0.04470 -0.06060 1.20928 D31 -1.71398 -0.00141 -0.02629 -0.04317 -0.06489 -1.77887 D32 -0.26749 -0.00316 -0.01592 -0.04977 -0.06365 -0.33114 D33 3.03183 -0.00240 -0.02175 -0.04824 -0.06793 2.96390 D34 -2.68346 0.00365 0.05059 0.05181 0.09861 -2.58485 D35 0.61587 0.00441 0.04476 0.05334 0.09432 0.71019 D36 1.49381 -0.00206 0.01155 -0.01136 -0.00058 1.49323 D37 3.04574 -0.00148 0.00649 -0.01835 -0.01228 3.03346 D38 -0.17836 -0.00007 0.00806 -0.00035 0.00709 -0.17126 D39 -1.48698 -0.00155 0.00606 -0.01023 -0.00498 -1.49196 D40 0.06495 -0.00097 0.00100 -0.01722 -0.01668 0.04827 D41 3.12404 0.00044 0.00257 0.00078 0.00269 3.12674 D42 -0.13891 -0.00012 -0.00483 -0.00075 -0.00519 -0.14410 D43 1.49158 -0.00244 -0.01357 -0.03046 -0.04406 1.44753 D44 -1.72830 -0.00115 -0.01192 -0.01335 -0.02553 -1.75383 Item Value Threshold Converged? Maximum Force 0.030976 0.000450 NO RMS Force 0.005904 0.000300 NO Maximum Displacement 0.144800 0.001800 NO RMS Displacement 0.046932 0.001200 NO Predicted change in Energy=-1.000811D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.529133 -0.475956 -0.092972 2 6 0 -0.571934 0.440101 -0.298360 3 1 0 1.515889 -0.066067 -0.189989 4 1 0 0.427390 -1.412824 -0.706814 5 1 0 -0.320030 1.477385 -0.198637 6 6 0 -1.866026 0.138709 -0.420992 7 1 0 -2.631191 0.884096 -0.453730 8 1 0 -2.183294 -0.895213 -0.539727 9 6 0 0.520028 -0.865114 1.643935 10 6 0 -0.740790 -1.496577 1.901265 11 1 0 1.391444 -1.486233 1.704106 12 1 0 0.651746 0.067455 2.253181 13 1 0 -0.750858 -2.565803 1.819561 14 6 0 -1.907681 -0.873227 2.064073 15 1 0 -2.827278 -1.409776 2.156987 16 1 0 -1.967466 0.211482 2.167747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446960 0.000000 3 H 1.072897 2.151036 0.000000 4 H 1.124667 2.144485 1.807123 0.000000 5 H 2.132553 1.072081 2.398524 3.028232 0.000000 6 C 2.494433 1.334372 3.395975 2.783650 2.057085 7 H 3.459412 2.112300 4.262704 3.833381 2.399694 8 H 2.780759 2.106609 3.807066 2.666741 3.036003 9 C 1.779993 2.582340 2.234612 2.415490 3.096462 10 C 2.575141 2.935572 3.392978 2.858975 3.664843 11 H 2.234666 3.402277 2.370644 2.597562 3.915688 12 H 2.411382 2.854228 2.594927 3.317096 2.990596 13 H 3.108636 3.681448 3.927481 3.016653 4.539395 14 C 3.278526 3.014986 4.177695 3.663542 3.628481 15 H 4.147268 3.812788 5.116342 4.335232 4.491209 16 H 3.437503 2.842791 4.215414 4.078824 3.149021 6 7 8 9 10 6 C 0.000000 7 H 1.068714 0.000000 8 H 1.088004 1.836831 0.000000 9 C 3.311321 4.170146 3.475232 0.000000 10 C 3.055028 3.845415 2.898430 1.433397 0.000000 11 H 4.215162 5.143570 4.261788 1.071809 2.141354 12 H 3.673616 4.332660 4.094449 1.121701 2.123487 13 H 3.684843 4.539307 3.226295 2.130338 1.072391 14 C 2.683524 3.154517 2.618439 2.463809 1.332931 15 H 3.157181 3.480824 2.819886 3.429919 2.103892 16 H 2.591748 2.786590 2.932878 2.760627 2.119719 11 12 13 14 15 11 H 0.000000 12 H 1.806262 0.000000 13 H 2.401719 3.014858 0.000000 14 C 3.374845 2.733370 2.064665 0.000000 15 H 4.243650 3.780883 2.400371 1.068727 0.000000 16 H 3.792027 2.624560 3.051996 1.091290 1.835175 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.779269 -1.247726 0.279584 2 6 0 -1.436972 -0.079081 -0.263912 3 1 0 -1.068348 -2.194342 -0.134495 4 1 0 -0.819065 -1.278234 1.403133 5 1 0 -1.887874 -0.222053 -1.225996 6 6 0 -1.393951 1.168695 0.206994 7 1 0 -1.813362 1.998665 -0.319689 8 1 0 -0.961472 1.375642 1.183665 9 6 0 0.907617 -1.161235 -0.281940 10 6 0 1.446881 0.046692 0.270087 11 1 0 1.286746 -2.082851 0.112598 12 1 0 0.945907 -1.161216 -1.402987 13 1 0 1.931317 -0.052401 1.221678 14 6 0 1.255345 1.276741 -0.206357 15 1 0 1.607022 2.144109 0.309562 16 1 0 0.781215 1.448161 -1.174206 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5735448 3.5300452 2.2520316 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.8897979132 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.39D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair\chair_ts_opt_hf_321g_reopt_631g_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.000128 0.004083 -0.008689 Ang= -1.10 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.576009572 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004732007 -0.030058086 0.033596853 2 6 -0.003853373 0.017724013 -0.009433641 3 1 0.009962478 0.007702530 -0.010031350 4 1 0.003928326 0.010525224 0.017824305 5 1 0.002569666 0.014663548 0.002451972 6 6 0.004962624 -0.018554308 -0.010643953 7 1 -0.008138761 0.009580542 -0.001241502 8 1 -0.001932610 0.002423309 -0.001704922 9 6 0.008933316 0.032791220 -0.036744747 10 6 -0.013697144 -0.016833581 0.010841730 11 1 0.009449368 -0.009833447 0.009528236 12 1 0.002080255 -0.009697823 -0.017271249 13 1 -0.001874718 -0.014194135 -0.002109642 14 6 0.003786009 0.015308055 0.011546895 15 1 -0.010992520 -0.006854437 0.001384092 16 1 -0.000450908 -0.004692622 0.002006924 ------------------------------------------------------------------- Cartesian Forces: Max 0.036744747 RMS 0.013394867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029824068 RMS 0.006322142 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.19D-02 DEPred=-1.00D-02 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 5.85D-01 DXNew= 2.4000D+00 1.7537D+00 Trust test= 1.19D+00 RLast= 5.85D-01 DXMaxT set to 1.75D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01345 0.02078 0.02254 0.02296 0.02725 Eigenvalues --- 0.02831 0.03034 0.03912 0.04206 0.04685 Eigenvalues --- 0.06524 0.06926 0.07495 0.08084 0.08207 Eigenvalues --- 0.09035 0.10055 0.10223 0.11311 0.11919 Eigenvalues --- 0.12503 0.13529 0.14386 0.14588 0.15780 Eigenvalues --- 0.15898 0.17199 0.17582 0.27399 0.30996 Eigenvalues --- 0.33212 0.35242 0.36542 0.36780 0.36944 Eigenvalues --- 0.36948 0.36962 0.40152 0.41696 0.44254 Eigenvalues --- 0.47608 0.51606 RFO step: Lambda=-1.80693460D-02 EMin= 1.34497288D-02 Quartic linear search produced a step of 0.43155. Iteration 1 RMS(Cart)= 0.03751378 RMS(Int)= 0.00853902 Iteration 2 RMS(Cart)= 0.00756033 RMS(Int)= 0.00165872 Iteration 3 RMS(Cart)= 0.00004392 RMS(Int)= 0.00165822 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00165822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73436 0.01977 0.01722 0.05794 0.07489 2.80924 R2 2.02748 0.01301 0.00067 0.03312 0.03379 2.06127 R3 2.12531 -0.00776 0.01759 0.00663 0.02506 2.15037 R4 3.36370 -0.00685 -0.14359 -0.16960 -0.31187 3.05183 R5 4.55685 -0.01391 -0.00451 -0.17383 -0.17993 4.37693 R6 2.02594 0.01502 0.00074 0.03489 0.03564 2.06158 R7 2.52160 0.00978 -0.00850 0.00704 -0.00132 2.52028 R8 4.56461 -0.01438 -0.01278 -0.18200 -0.19547 4.36915 R9 2.01958 0.01255 -0.00074 0.02940 0.02866 2.04824 R10 2.05603 0.00072 0.00362 0.00333 0.00711 2.06314 R11 4.89769 0.00693 0.06984 0.10233 0.17204 5.06974 R12 4.94813 0.00611 0.06704 0.09694 0.16417 5.11230 R13 2.70873 0.02982 0.01720 0.07893 0.09589 2.80462 R14 2.02543 0.01392 0.00067 0.03508 0.03575 2.06117 R15 2.11971 -0.00665 0.01762 0.01023 0.02955 2.14926 R16 2.02653 0.01433 0.00042 0.03329 0.03372 2.06024 R17 2.51888 0.00990 -0.00834 0.01031 0.00215 2.52103 R18 2.01960 0.01302 -0.00053 0.02996 0.02944 2.04904 R19 2.06224 -0.00176 0.00431 -0.00036 0.00416 2.06640 A1 2.03214 -0.00653 -0.01686 -0.04982 -0.06928 1.96286 A2 1.96174 0.00314 -0.02407 0.00380 -0.02500 1.93674 A3 1.84734 0.00282 0.00461 0.04064 0.04382 1.89115 A4 1.60493 0.00266 0.00062 0.02611 0.02779 1.63272 A5 1.93060 -0.00184 -0.01394 -0.01166 -0.03315 1.89745 A6 1.74819 0.00464 0.00167 0.04785 0.05011 1.79830 A7 1.52590 0.00233 0.00466 0.02300 0.02818 1.55409 A8 2.37945 -0.00154 0.06189 0.00065 0.06127 2.44072 A9 2.00484 0.00440 -0.00187 0.02270 0.02044 2.02528 A10 2.22438 -0.00780 0.00209 -0.04282 -0.03998 2.18440 A11 2.04312 0.00326 0.00054 0.01915 0.01931 2.06243 A12 2.14080 -0.00457 0.00038 -0.01644 -0.01651 2.12429 A13 2.10305 0.00590 -0.00058 0.02146 0.02135 2.12439 A14 1.51058 0.00197 -0.02152 -0.01499 -0.03605 1.47453 A15 2.03831 -0.00131 0.00083 -0.00469 -0.00417 2.03415 A16 1.55379 0.00185 0.00705 0.02301 0.02990 1.58368 A17 1.69539 -0.00465 0.00520 -0.01624 -0.01100 1.68439 A18 1.42307 0.00405 -0.00619 0.01772 0.01146 1.43453 A19 1.85042 0.00188 0.00419 0.04091 0.04367 1.89409 A20 1.74906 0.00466 -0.00105 0.04264 0.04199 1.79105 A21 1.61190 0.00173 -0.00018 0.02310 0.02320 1.63509 A22 1.52519 0.00278 0.00156 0.02065 0.02251 1.54771 A23 2.37692 -0.00201 0.06822 0.00517 0.07259 2.44950 A24 2.03731 -0.00598 -0.01472 -0.04885 -0.06599 1.97132 A25 1.95200 0.00418 -0.02647 0.00895 -0.02263 1.92937 A26 1.93460 -0.00248 -0.01473 -0.01726 -0.03959 1.89501 A27 2.01952 0.00434 0.00149 0.01884 0.01983 2.03935 A28 2.19684 -0.00627 -0.00250 -0.02875 -0.03037 2.16647 A29 2.05710 0.00173 0.00123 0.00860 0.00941 2.06651 A30 1.53755 -0.00054 -0.01747 -0.02698 -0.04420 1.49335 A31 1.56246 0.00227 0.00497 0.02163 0.02665 1.58911 A32 1.66800 -0.00353 0.00643 -0.01224 -0.00600 1.66200 A33 2.12835 -0.00218 0.00169 -0.00468 -0.00353 2.12482 A34 2.12280 0.00331 -0.00125 0.00608 0.00531 2.12811 A35 2.03043 -0.00103 0.00005 -0.00028 -0.00061 2.02982 A36 1.44552 0.00404 -0.00764 0.01585 0.00827 1.45380 D1 -0.34505 -0.00458 -0.02722 -0.06044 -0.08458 -0.42964 D2 2.96029 -0.00400 -0.03271 -0.05580 -0.08537 2.87493 D3 -2.59764 0.00114 0.04121 -0.00062 0.03827 -2.55937 D4 0.70770 0.00172 0.03572 0.00403 0.03749 0.74519 D5 1.57899 -0.00032 -0.03040 -0.00059 -0.03249 1.54650 D6 -1.39886 0.00026 -0.03589 0.00406 -0.03327 -1.43212 D7 1.19257 -0.00077 -0.02186 -0.02268 -0.04388 1.14868 D8 -1.78528 -0.00020 -0.02735 -0.01804 -0.04466 -1.82994 D9 1.07448 0.00442 0.02462 0.01923 0.04519 1.11967 D10 -3.08259 0.00060 0.00943 0.00008 0.00931 -3.07328 D11 -3.08989 0.00031 0.00846 0.00075 0.00931 -3.08058 D12 -0.96377 -0.00351 -0.00672 -0.01839 -0.02658 -0.99035 D13 3.00989 0.00007 -0.00562 -0.01368 -0.01926 2.99063 D14 -0.18198 0.00037 0.00654 -0.00551 0.00123 -0.18075 D15 1.49801 -0.00385 -0.00014 -0.03305 -0.03371 1.46431 D16 0.03516 0.00060 -0.01101 -0.00908 -0.01999 0.01517 D17 3.12647 0.00090 0.00115 -0.00090 0.00050 3.12697 D18 -1.47672 -0.00333 -0.00552 -0.02844 -0.03444 -1.51116 D19 1.42873 0.00045 -0.02446 -0.01548 -0.04027 1.38846 D20 -1.76027 0.00063 -0.01301 -0.00816 -0.02118 -1.78146 D21 -0.14544 0.00015 -0.00231 0.00886 0.00634 -0.13910 D22 -1.74596 -0.00570 0.01286 -0.03474 -0.02316 -1.76911 D23 2.39395 -0.00085 0.01176 -0.01722 -0.00563 2.38832 D24 0.35401 0.00044 0.00990 -0.01481 -0.00476 0.34924 D25 -1.77200 -0.00265 0.01272 -0.01740 -0.00597 -1.77797 D26 2.38214 -0.00038 0.01072 -0.01258 -0.00203 2.38011 D27 0.35025 0.00055 0.01002 -0.01409 -0.00399 0.34627 D28 1.59846 -0.00045 -0.03336 -0.00450 -0.03946 1.55901 D29 -1.38969 0.00090 -0.03521 0.00457 -0.03215 -1.42183 D30 1.20928 -0.00057 -0.02615 -0.02544 -0.05102 1.15826 D31 -1.77887 0.00079 -0.02800 -0.01638 -0.04371 -1.82259 D32 -0.33114 -0.00440 -0.02747 -0.05891 -0.08354 -0.41468 D33 2.96390 -0.00304 -0.02932 -0.04984 -0.07623 2.88767 D34 -2.58485 0.00067 0.04256 0.00270 0.04299 -2.54186 D35 0.71019 0.00202 0.04071 0.01177 0.05030 0.76049 D36 1.49323 -0.00414 -0.00025 -0.03646 -0.03709 1.45614 D37 3.03346 -0.00168 -0.00530 -0.02755 -0.03293 3.00052 D38 -0.17126 0.00025 0.00306 -0.00563 -0.00271 -0.17397 D39 -1.49196 -0.00294 -0.00215 -0.02793 -0.03042 -1.52238 D40 0.04827 -0.00048 -0.00720 -0.01902 -0.02627 0.02200 D41 3.12674 0.00145 0.00116 0.00290 0.00396 3.13070 D42 -0.14410 -0.00008 -0.00224 0.00830 0.00589 -0.13822 D43 1.44753 -0.00252 -0.01901 -0.03042 -0.04950 1.39802 D44 -1.75383 -0.00074 -0.01102 -0.00983 -0.02095 -1.77478 Item Value Threshold Converged? Maximum Force 0.029824 0.000450 NO RMS Force 0.006322 0.000300 NO Maximum Displacement 0.150857 0.001800 NO RMS Displacement 0.039345 0.001200 NO Predicted change in Energy=-1.455542D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.524776 -0.499287 -0.015621 2 6 0 -0.571688 0.465758 -0.292026 3 1 0 1.512550 -0.063868 -0.172170 4 1 0 0.426311 -1.425594 -0.669183 5 1 0 -0.315088 1.521927 -0.198164 6 6 0 -1.853951 0.142337 -0.464921 7 1 0 -2.628759 0.897755 -0.526669 8 1 0 -2.173879 -0.895252 -0.578954 9 6 0 0.520791 -0.834754 1.564105 10 6 0 -0.753442 -1.518667 1.897672 11 1 0 1.391929 -1.482105 1.672446 12 1 0 0.666164 0.081461 2.222097 13 1 0 -0.764917 -2.605744 1.815581 14 6 0 -1.908189 -0.886354 2.113266 15 1 0 -2.841611 -1.426239 2.227123 16 1 0 -1.961914 0.201064 2.215052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486588 0.000000 3 H 1.090777 2.153815 0.000000 4 H 1.137929 2.171511 1.811418 0.000000 5 H 2.196361 1.090939 2.419852 3.075616 0.000000 6 C 2.504375 1.333676 3.385492 2.774838 2.083873 7 H 3.486787 2.114999 4.266243 3.840796 2.418797 8 H 2.785116 2.121719 3.800847 2.655257 3.072924 9 C 1.614958 2.515961 2.143013 2.312054 3.059123 10 C 2.516678 2.960701 3.396382 2.826521 3.718857 11 H 2.137160 3.392508 2.329926 2.533542 3.929033 12 H 2.316169 2.828564 2.543621 3.269288 2.982526 13 H 3.074698 3.730076 3.949576 2.997637 4.614671 14 C 3.255964 3.065920 4.195374 3.671878 3.698716 15 H 4.149904 3.883080 5.154744 4.366681 4.577884 16 H 3.413212 2.878928 4.223851 4.082700 3.206295 6 7 8 9 10 6 C 0.000000 7 H 1.083880 0.000000 8 H 1.091764 1.850548 0.000000 9 C 3.272775 4.158436 3.443488 0.000000 10 C 3.090616 3.902991 2.922322 1.484141 0.000000 11 H 4.212231 5.163891 4.257721 1.090726 2.157471 12 H 3.684394 4.367902 4.106787 1.137338 2.163549 13 H 3.733448 4.608096 3.262630 2.202882 1.090233 14 C 2.776364 3.266729 2.705313 2.490820 1.334069 15 H 3.268487 3.609658 2.932897 3.477814 2.116017 16 H 2.682790 2.906389 3.008872 2.767755 2.125701 11 12 13 14 15 11 H 0.000000 12 H 1.809307 0.000000 13 H 2.436194 3.071534 0.000000 14 C 3.382311 2.752419 2.086143 0.000000 15 H 4.270088 3.818072 2.423480 1.084304 0.000000 16 H 3.791535 2.630807 3.077426 1.093492 1.849900 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730275 -1.221983 0.271409 2 6 0 -1.449794 -0.040573 -0.273116 3 1 0 -1.111997 -2.162738 -0.127420 4 1 0 -0.798282 -1.252412 1.406896 5 1 0 -1.929426 -0.177261 -1.243382 6 6 0 -1.401242 1.190596 0.237333 7 1 0 -1.834584 2.039119 -0.279408 8 1 0 -0.947245 1.391321 1.209725 9 6 0 0.790160 -1.186288 -0.271815 10 6 0 1.458731 0.019747 0.276971 11 1 0 1.204485 -2.116805 0.118259 12 1 0 0.866285 -1.203349 -1.406474 13 1 0 1.959642 -0.089860 1.239095 14 6 0 1.333692 1.244263 -0.237486 15 1 0 1.732812 2.117908 0.265667 16 1 0 0.850680 1.419511 -1.202739 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5716862 3.4978226 2.2483259 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.4477765877 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.67D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair\chair_ts_opt_hf_321g_reopt_631g_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 0.000961 -0.004659 0.012666 Ang= 1.55 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.591386273 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001644630 -0.006184414 0.006563967 2 6 0.001185590 0.010139457 -0.005838682 3 1 0.001619022 0.001453240 -0.009019294 4 1 0.003092452 0.015447159 0.021231160 5 1 0.000086951 0.000479397 0.001060884 6 6 -0.000748886 -0.004718809 -0.010611568 7 1 -0.001526140 0.001612276 -0.001960155 8 1 0.000382421 0.004505921 0.000049112 9 6 0.002293697 0.006197675 -0.007088078 10 6 -0.002806544 -0.008336744 0.005842327 11 1 0.001436853 -0.002361481 0.009464317 12 1 -0.001128754 -0.014936060 -0.021702196 13 1 0.000261274 -0.000654856 -0.001079693 14 6 -0.000674481 0.004438137 0.011061669 15 1 -0.001651413 -0.001169799 0.001758584 16 1 -0.000177411 -0.005911100 0.000267644 ------------------------------------------------------------------- Cartesian Forces: Max 0.021702196 RMS 0.007008586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014409988 RMS 0.003832073 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.54D-02 DEPred=-1.46D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 5.94D-01 DXNew= 2.9493D+00 1.7830D+00 Trust test= 1.06D+00 RLast= 5.94D-01 DXMaxT set to 1.78D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01881 0.02208 0.02255 0.02438 0.02718 Eigenvalues --- 0.02760 0.03206 0.04131 0.04222 0.04700 Eigenvalues --- 0.06329 0.06712 0.07241 0.07545 0.08365 Eigenvalues --- 0.09120 0.10207 0.10498 0.11079 0.11614 Eigenvalues --- 0.11940 0.12744 0.13217 0.14006 0.15546 Eigenvalues --- 0.15724 0.16304 0.17023 0.26625 0.33350 Eigenvalues --- 0.33698 0.36238 0.36543 0.36840 0.36894 Eigenvalues --- 0.36948 0.36974 0.39307 0.41874 0.42063 Eigenvalues --- 0.47172 0.47719 RFO step: Lambda=-1.03047759D-02 EMin= 1.88124895D-02 Quartic linear search produced a step of 0.33403. Iteration 1 RMS(Cart)= 0.04633281 RMS(Int)= 0.00110998 Iteration 2 RMS(Cart)= 0.00090363 RMS(Int)= 0.00071944 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00071944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80924 0.00571 0.02501 0.01980 0.04504 2.85429 R2 2.06127 0.00334 0.01129 0.01777 0.02905 2.09033 R3 2.15037 -0.01441 0.00837 -0.05317 -0.04463 2.10574 R4 3.05183 0.00685 -0.10417 0.09412 -0.00995 3.04188 R5 4.37693 -0.01140 -0.06010 -0.08778 -0.14824 4.22869 R6 2.06158 0.00058 0.01190 0.01145 0.02336 2.08493 R7 2.52028 0.00375 -0.00044 0.01088 0.01019 2.53047 R8 4.36915 -0.01127 -0.06529 -0.08617 -0.15157 4.21758 R9 2.04824 0.00233 0.00957 0.01546 0.02503 2.07327 R10 2.06314 -0.00216 0.00237 -0.00695 -0.00489 2.05825 R11 5.06974 0.00666 0.05747 0.07928 0.13700 5.20674 R12 5.11230 0.00618 0.05484 0.07433 0.12930 5.24160 R13 2.80462 0.00720 0.03203 0.03136 0.06361 2.86823 R14 2.06117 0.00349 0.01194 0.01865 0.03059 2.09176 R15 2.14926 -0.01416 0.00987 -0.05098 -0.04077 2.10849 R16 2.06024 0.00073 0.01126 0.01174 0.02300 2.08325 R17 2.52103 0.00310 0.00072 0.01097 0.01143 2.53246 R18 2.04904 0.00219 0.00983 0.01487 0.02470 2.07374 R19 2.06640 -0.00325 0.00139 -0.01073 -0.00973 2.05667 A1 1.96286 -0.00378 -0.02314 -0.01504 -0.04091 1.92195 A2 1.93674 0.00348 -0.00835 0.03234 0.02359 1.96033 A3 1.89115 0.00208 0.01464 0.03160 0.04581 1.93696 A4 1.63272 0.00307 0.00928 0.02801 0.03763 1.67035 A5 1.89745 -0.00212 -0.01107 -0.00426 -0.01556 1.88189 A6 1.79830 0.00474 0.01674 0.04687 0.06432 1.86262 A7 1.55409 0.00387 0.00941 0.03047 0.04091 1.59500 A8 2.44072 -0.00566 0.02047 -0.07517 -0.05529 2.38543 A9 2.02528 0.00142 0.00683 0.01170 0.01838 2.04366 A10 2.18440 -0.00343 -0.01335 -0.02585 -0.03878 2.14561 A11 2.06243 0.00189 0.00645 0.01272 0.01886 2.08129 A12 2.12429 -0.00103 -0.00552 -0.00927 -0.01477 2.10951 A13 2.12439 0.00158 0.00713 0.01500 0.02176 2.14616 A14 1.47453 0.00150 -0.01204 0.01483 0.00375 1.47828 A15 2.03415 -0.00054 -0.00139 -0.00581 -0.00691 2.02723 A16 1.58368 0.00234 0.00999 0.02377 0.03327 1.61695 A17 1.68439 -0.00463 -0.00367 -0.03669 -0.03996 1.64443 A18 1.43453 0.00441 0.00383 0.03654 0.04000 1.47453 A19 1.89409 0.00164 0.01459 0.03086 0.04510 1.93919 A20 1.79105 0.00542 0.01403 0.04976 0.06460 1.85565 A21 1.63509 0.00279 0.00775 0.02698 0.03497 1.67006 A22 1.54771 0.00434 0.00752 0.03282 0.04143 1.58914 A23 2.44950 -0.00605 0.02425 -0.07956 -0.05589 2.39362 A24 1.97132 -0.00434 -0.02204 -0.02170 -0.04624 1.92507 A25 1.92937 0.00378 -0.00756 0.03704 0.02886 1.95822 A26 1.89501 -0.00194 -0.01322 -0.00277 -0.01610 1.87891 A27 2.03935 0.00030 0.00662 0.00125 0.00773 2.04708 A28 2.16647 -0.00183 -0.01014 -0.00926 -0.01902 2.14745 A29 2.06651 0.00141 0.00314 0.00694 0.00979 2.07630 A30 1.49335 0.00059 -0.01477 0.00047 -0.01379 1.47956 A31 1.58911 0.00231 0.00890 0.02709 0.03558 1.62469 A32 1.66200 -0.00409 -0.00200 -0.03288 -0.03464 1.62737 A33 2.12482 -0.00067 -0.00118 -0.00661 -0.00765 2.11717 A34 2.12811 0.00101 0.00177 0.00872 0.00977 2.13788 A35 2.02982 -0.00031 -0.00020 -0.00195 -0.00180 2.02803 A36 1.45380 0.00439 0.00276 0.03504 0.03739 1.49119 D1 -0.42964 -0.00375 -0.02825 -0.03155 -0.05807 -0.48770 D2 2.87493 -0.00312 -0.02851 -0.02265 -0.04948 2.82545 D3 -2.55937 -0.00084 0.01278 -0.03887 -0.02594 -2.58531 D4 0.74519 -0.00022 0.01252 -0.02997 -0.01735 0.72784 D5 1.54650 0.00117 -0.01085 0.03572 0.02432 1.57082 D6 -1.43212 0.00180 -0.01111 0.04462 0.03291 -1.39921 D7 1.14868 0.00147 -0.01466 0.01209 -0.00306 1.14562 D8 -1.82994 0.00210 -0.01492 0.02100 0.00553 -1.82441 D9 1.11967 0.00113 0.01510 -0.02287 -0.00944 1.11023 D10 -3.07328 -0.00033 0.00311 -0.00831 -0.00469 -3.07797 D11 -3.08058 0.00015 0.00311 -0.00189 0.00186 -3.07872 D12 -0.99035 -0.00131 -0.00888 0.01268 0.00661 -0.98374 D13 2.99063 0.00036 -0.00643 0.00667 0.00040 2.99103 D14 -0.18075 0.00114 0.00041 0.00303 0.00377 -0.17698 D15 1.46431 -0.00346 -0.01126 -0.03182 -0.04260 1.42171 D16 0.01517 0.00106 -0.00668 0.01593 0.00936 0.02453 D17 3.12697 0.00184 0.00017 0.01229 0.01273 3.13970 D18 -1.51116 -0.00277 -0.01150 -0.02255 -0.03364 -1.54480 D19 1.38846 -0.00055 -0.01345 0.00102 -0.01286 1.37561 D20 -1.78146 0.00018 -0.00708 -0.00252 -0.00979 -1.79125 D21 -0.13910 0.00038 0.00212 0.00474 0.00652 -0.13258 D22 -1.76911 -0.00185 -0.00773 -0.02263 -0.03035 -1.79947 D23 2.38832 -0.00051 -0.00188 -0.01013 -0.01233 2.37599 D24 0.34924 0.00006 -0.00159 -0.00481 -0.00615 0.34309 D25 -1.77797 -0.00108 -0.00199 -0.01420 -0.01661 -1.79458 D26 2.38011 -0.00021 -0.00068 -0.00539 -0.00632 2.37379 D27 0.34627 0.00012 -0.00133 -0.00427 -0.00542 0.34085 D28 1.55901 0.00142 -0.01318 0.03665 0.02280 1.58181 D29 -1.42183 0.00218 -0.01074 0.04381 0.03236 -1.38947 D30 1.15826 0.00182 -0.01704 0.01512 -0.00239 1.15587 D31 -1.82259 0.00258 -0.01460 0.02228 0.00717 -1.81541 D32 -0.41468 -0.00379 -0.02790 -0.03059 -0.05677 -0.47144 D33 2.88767 -0.00304 -0.02546 -0.02343 -0.04721 2.84046 D34 -2.54186 -0.00099 0.01436 -0.03882 -0.02416 -2.56601 D35 0.76049 -0.00023 0.01680 -0.03166 -0.01460 0.74589 D36 1.45614 -0.00332 -0.01239 -0.03194 -0.04390 1.41224 D37 3.00052 -0.00017 -0.01100 0.00094 -0.00982 2.99070 D38 -0.17397 0.00118 -0.00090 0.00689 0.00636 -0.16760 D39 -1.52238 -0.00245 -0.01016 -0.02416 -0.03396 -1.55634 D40 0.02200 0.00070 -0.00877 0.00872 0.00013 0.02213 D41 3.13070 0.00205 0.00132 0.01467 0.01631 -3.13618 D42 -0.13822 0.00027 0.00197 0.00417 0.00588 -0.13234 D43 1.39802 -0.00150 -0.01654 -0.01507 -0.03175 1.36627 D44 -1.77478 -0.00023 -0.00700 -0.00952 -0.01646 -1.79124 Item Value Threshold Converged? Maximum Force 0.014410 0.000450 NO RMS Force 0.003832 0.000300 NO Maximum Displacement 0.138828 0.001800 NO RMS Displacement 0.046182 0.001200 NO Predicted change in Energy=-7.586123D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.529070 -0.470039 -0.009431 2 6 0 -0.566138 0.520369 -0.327217 3 1 0 1.518824 -0.023708 -0.220972 4 1 0 0.441260 -1.404976 -0.609323 5 1 0 -0.314261 1.591421 -0.245526 6 6 0 -1.843247 0.160487 -0.507712 7 1 0 -2.633629 0.916064 -0.597639 8 1 0 -2.159304 -0.877918 -0.597876 9 6 0 0.520160 -0.857525 1.552901 10 6 0 -0.768697 -1.562867 1.933773 11 1 0 1.386361 -1.528072 1.712025 12 1 0 0.690577 0.064639 2.157467 13 1 0 -0.784206 -2.662613 1.858829 14 6 0 -1.917041 -0.911918 2.165051 15 1 0 -2.861971 -1.453183 2.300588 16 1 0 -1.968678 0.172279 2.244696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510423 0.000000 3 H 1.106153 2.157400 0.000000 4 H 1.114311 2.191207 1.794398 0.000000 5 H 2.239769 1.103299 2.443246 3.111520 0.000000 6 C 2.504743 1.339068 3.379301 2.771277 2.110477 7 H 3.502847 2.122315 4.274098 3.852571 2.441220 8 H 2.782083 2.136970 3.794780 2.653461 3.102575 9 C 1.609691 2.571668 2.199819 2.231847 3.150863 10 C 2.579635 3.081068 3.499241 2.820685 3.860750 11 H 2.194947 3.488104 2.452984 2.509387 4.056521 12 H 2.237725 2.821467 2.520074 3.142778 3.019129 13 H 3.165829 3.867522 4.073492 3.029058 4.769274 14 C 3.302589 3.176127 4.276353 3.674486 3.827074 15 H 4.219232 4.008879 5.252907 4.402413 4.716263 16 H 3.425260 2.950088 4.275582 4.054746 3.309421 6 7 8 9 10 6 C 0.000000 7 H 1.097127 0.000000 8 H 1.089177 1.855629 0.000000 9 C 3.296690 4.209136 3.435955 0.000000 10 C 3.175761 4.003888 2.968533 1.517803 0.000000 11 H 4.267181 5.241056 4.281364 1.106914 2.166716 12 H 3.678672 4.400667 4.074574 1.115763 2.197338 13 H 3.833012 4.718213 3.333382 2.247957 1.102406 14 C 2.880826 3.389317 2.773737 2.513491 1.340119 15 H 3.395331 3.750359 3.037395 3.514635 2.127999 16 H 2.755290 3.012349 3.036358 2.780898 2.132454 11 12 13 14 15 11 H 0.000000 12 H 1.794230 0.000000 13 H 2.453589 3.114815 0.000000 14 C 3.390774 2.784491 2.107611 0.000000 15 H 4.289562 3.865859 2.444378 1.097375 0.000000 16 H 3.798845 2.662861 3.096527 1.088344 1.855592 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.772561 -1.200497 0.257679 2 6 0 -1.513634 0.002489 -0.276186 3 1 0 -1.240840 -2.131396 -0.113419 4 1 0 -0.773957 -1.238444 1.371343 5 1 0 -2.030562 -0.114488 -1.243848 6 6 0 -1.407373 1.222453 0.265567 7 1 0 -1.846443 2.098009 -0.228708 8 1 0 -0.911734 1.406980 1.217722 9 6 0 0.752789 -1.212588 -0.256391 10 6 0 1.517864 -0.013820 0.274022 11 1 0 1.200824 -2.151752 0.121091 12 1 0 0.760688 -1.258099 -1.371198 13 1 0 2.043608 -0.134795 1.235405 14 6 0 1.424158 1.209565 -0.264928 15 1 0 1.876790 2.083029 0.221300 16 1 0 0.914166 1.395339 -1.208267 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5669465 3.2922490 2.1590643 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.6319170290 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.90D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair\chair_ts_opt_hf_321g_reopt_631g_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999878 0.000389 -0.005356 0.014683 Ang= 1.79 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.598423970 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0112 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003044888 0.000327891 0.007426206 2 6 0.000653162 -0.002571962 0.002987019 3 1 -0.004801428 -0.004467494 -0.000415855 4 1 -0.000585156 0.009966580 0.006637105 5 1 -0.001458284 -0.008495353 -0.000282060 6 6 -0.002768198 0.009922672 -0.008882938 7 1 0.003913323 -0.004555235 -0.001702039 8 1 0.001872794 0.002736753 0.000558956 9 6 0.001202401 -0.002091347 -0.006110724 10 6 0.002313048 0.003564317 -0.003682668 11 1 -0.004477925 0.005262721 0.001263938 12 1 -0.003606036 -0.009914251 -0.007398236 13 1 0.001327427 0.008040206 0.000115436 14 6 -0.002722265 -0.008301764 0.008096821 15 1 0.005534751 0.003153208 0.001444932 16 1 0.000557498 -0.002576942 -0.000055895 ------------------------------------------------------------------- Cartesian Forces: Max 0.009966580 RMS 0.004841572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008983884 RMS 0.002978033 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -7.04D-03 DEPred=-7.59D-03 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 4.04D-01 DXNew= 2.9987D+00 1.2125D+00 Trust test= 9.28D-01 RLast= 4.04D-01 DXMaxT set to 1.78D+00 ITU= 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01594 0.02139 0.02256 0.02325 0.02722 Eigenvalues --- 0.02754 0.03086 0.04084 0.04267 0.04692 Eigenvalues --- 0.06078 0.06977 0.07312 0.07650 0.08264 Eigenvalues --- 0.09127 0.10417 0.10702 0.11811 0.11875 Eigenvalues --- 0.11939 0.12792 0.13874 0.14075 0.15639 Eigenvalues --- 0.15755 0.16782 0.17380 0.27102 0.32190 Eigenvalues --- 0.33767 0.35312 0.36542 0.36792 0.36945 Eigenvalues --- 0.36948 0.37000 0.40321 0.42245 0.43257 Eigenvalues --- 0.47605 0.50663 RFO step: Lambda=-6.91334209D-03 EMin= 1.59354174D-02 Quartic linear search produced a step of 0.11192. Iteration 1 RMS(Cart)= 0.03978470 RMS(Int)= 0.00079159 Iteration 2 RMS(Cart)= 0.00085766 RMS(Int)= 0.00046425 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00046425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85429 -0.00531 0.00504 0.01425 0.01963 2.87392 R2 2.09033 -0.00602 0.00325 -0.00950 -0.00624 2.08408 R3 2.10574 -0.00822 -0.00500 -0.03181 -0.03658 2.06916 R4 3.04188 -0.00463 -0.00111 -0.18319 -0.18380 2.85807 R5 4.22869 -0.00517 -0.01659 -0.12621 -0.14318 4.08550 R6 2.08493 -0.00860 0.00261 -0.02050 -0.01788 2.06705 R7 2.53047 -0.00427 0.00114 -0.01186 -0.01088 2.51959 R8 4.21758 -0.00469 -0.01696 -0.13086 -0.14804 4.06954 R9 2.07327 -0.00582 0.00280 -0.01189 -0.00909 2.06418 R10 2.05825 -0.00234 -0.00055 -0.00398 -0.00478 2.05347 R11 5.20674 0.00365 0.01533 0.16158 0.17699 5.38374 R12 5.24160 0.00352 0.01447 0.15852 0.17295 5.41455 R13 2.86823 -0.00898 0.00712 0.00841 0.01579 2.88402 R14 2.09176 -0.00651 0.00342 -0.01054 -0.00711 2.08465 R15 2.10849 -0.00875 -0.00456 -0.03188 -0.03607 2.07241 R16 2.08325 -0.00805 0.00257 -0.01914 -0.01656 2.06668 R17 2.53246 -0.00483 0.00128 -0.01427 -0.01324 2.51922 R18 2.07374 -0.00614 0.00276 -0.01272 -0.00996 2.06378 R19 2.05667 -0.00167 -0.00109 -0.00356 -0.00496 2.05171 A1 1.92195 0.00094 -0.00458 -0.01660 -0.02273 1.89922 A2 1.96033 -0.00387 0.00264 -0.03861 -0.03652 1.92381 A3 1.93696 0.00041 0.00513 0.02692 0.03206 1.96902 A4 1.67035 0.00077 0.00421 0.01259 0.01693 1.68729 A5 1.88189 -0.00015 -0.00174 -0.02823 -0.03120 1.85069 A6 1.86262 -0.00093 0.00720 0.02117 0.02839 1.89101 A7 1.59500 0.00164 0.00458 0.03422 0.03903 1.63402 A8 2.38543 0.00174 -0.00619 0.03945 0.03326 2.41869 A9 2.04366 -0.00193 0.00206 -0.01066 -0.00879 2.03487 A10 2.14561 0.00269 -0.00434 0.01061 0.00669 2.15231 A11 2.08129 -0.00071 0.00211 0.00174 0.00357 2.08486 A12 2.10951 0.00260 -0.00165 0.00889 0.00746 2.11697 A13 2.14616 -0.00330 0.00244 -0.00882 -0.00704 2.13912 A14 1.47828 -0.00179 0.00042 -0.03016 -0.03016 1.44812 A15 2.02723 0.00073 -0.00077 0.00037 -0.00014 2.02709 A16 1.61695 0.00230 0.00372 0.04174 0.04537 1.66232 A17 1.64443 -0.00143 -0.00447 -0.02683 -0.03105 1.61338 A18 1.47453 0.00165 0.00448 0.02444 0.02861 1.50314 A19 1.93919 0.00046 0.00505 0.02375 0.02882 1.96801 A20 1.85565 -0.00024 0.00723 0.02672 0.03416 1.88981 A21 1.67006 0.00086 0.00391 0.00964 0.01371 1.68377 A22 1.58914 0.00194 0.00464 0.03520 0.04002 1.62916 A23 2.39362 0.00177 -0.00626 0.04450 0.03829 2.43191 A24 1.92507 0.00012 -0.00518 -0.02320 -0.02993 1.89514 A25 1.95822 -0.00405 0.00323 -0.04088 -0.03838 1.91984 A26 1.87891 0.00022 -0.00180 -0.02470 -0.02806 1.85084 A27 2.04708 -0.00272 0.00087 -0.01409 -0.01333 2.03375 A28 2.14745 0.00291 -0.00213 0.00911 0.00724 2.15469 A29 2.07630 -0.00010 0.00110 0.00668 0.00757 2.08386 A30 1.47956 -0.00116 -0.00154 -0.02696 -0.02891 1.45065 A31 1.62469 0.00204 0.00398 0.03973 0.04362 1.66831 A32 1.62737 -0.00152 -0.00388 -0.02524 -0.02885 1.59851 A33 2.11717 0.00157 -0.00086 0.00409 0.00350 2.12067 A34 2.13788 -0.00236 0.00109 -0.00448 -0.00404 2.13384 A35 2.02803 0.00081 -0.00020 0.00062 0.00065 2.02868 A36 1.49119 0.00151 0.00418 0.02312 0.02693 1.51811 D1 -0.48770 -0.00102 -0.00650 -0.05554 -0.06113 -0.54883 D2 2.82545 -0.00126 -0.00554 -0.06699 -0.07156 2.75389 D3 -2.58531 0.00108 -0.00290 0.01724 0.01388 -2.57143 D4 0.72784 0.00084 -0.00194 0.00580 0.00345 0.73129 D5 1.57082 -0.00133 0.00272 -0.02316 -0.02049 1.55034 D6 -1.39921 -0.00156 0.00368 -0.03461 -0.03092 -1.43013 D7 1.14562 0.00114 -0.00034 -0.01620 -0.01637 1.12925 D8 -1.82441 0.00090 0.00062 -0.02765 -0.02680 -1.85121 D9 1.11023 0.00012 -0.00106 0.02345 0.02274 1.13297 D10 -3.07797 0.00038 -0.00052 0.02514 0.02507 -3.05290 D11 -3.07872 0.00092 0.00021 0.03166 0.03239 -3.04634 D12 -0.98374 0.00118 0.00074 0.03335 0.03472 -0.94902 D13 2.99103 0.00023 0.00004 0.00324 0.00330 2.99433 D14 -0.17698 0.00147 0.00042 0.02418 0.02473 -0.15224 D15 1.42171 -0.00114 -0.00477 -0.02669 -0.03100 1.39071 D16 0.02453 0.00009 0.00105 -0.00732 -0.00628 0.01825 D17 3.13970 0.00133 0.00142 0.01363 0.01516 -3.12832 D18 -1.54480 -0.00128 -0.00376 -0.03724 -0.04058 -1.58537 D19 1.37561 -0.00276 -0.00144 -0.05751 -0.05905 1.31655 D20 -1.79125 -0.00154 -0.00110 -0.03735 -0.03853 -1.82978 D21 -0.13258 0.00040 0.00073 -0.00394 -0.00328 -0.13585 D22 -1.79947 0.00274 -0.00340 0.03019 0.02632 -1.77314 D23 2.37599 0.00031 -0.00138 0.02457 0.02314 2.39913 D24 0.34309 -0.00054 -0.00069 0.02216 0.02207 0.36516 D25 -1.79458 0.00174 -0.00186 0.02522 0.02300 -1.77158 D26 2.37379 0.00033 -0.00071 0.02427 0.02359 2.39738 D27 0.34085 -0.00053 -0.00061 0.02230 0.02228 0.36313 D28 1.58181 -0.00106 0.00255 -0.02132 -0.01880 1.56301 D29 -1.38947 -0.00161 0.00362 -0.03348 -0.02979 -1.41927 D30 1.15587 0.00130 -0.00027 -0.01591 -0.01607 1.13980 D31 -1.81541 0.00075 0.00080 -0.02808 -0.02706 -1.84247 D32 -0.47144 -0.00113 -0.00635 -0.05451 -0.05980 -0.53124 D33 2.84046 -0.00168 -0.00528 -0.06667 -0.07079 2.76967 D34 -2.56601 0.00119 -0.00270 0.01978 0.01651 -2.54950 D35 0.74589 0.00064 -0.00163 0.00761 0.00552 0.75141 D36 1.41224 -0.00087 -0.00491 -0.02414 -0.02868 1.38355 D37 2.99070 0.00068 -0.00110 0.00575 0.00468 2.99538 D38 -0.16760 0.00148 0.00071 0.02262 0.02357 -0.14403 D39 -1.55634 -0.00119 -0.00380 -0.03459 -0.03805 -1.59439 D40 0.02213 0.00036 0.00001 -0.00470 -0.00469 0.01744 D41 -3.13618 0.00116 0.00183 0.01217 0.01420 -3.12197 D42 -0.13234 0.00044 0.00066 -0.00405 -0.00344 -0.13578 D43 1.36627 -0.00193 -0.00355 -0.05207 -0.05587 1.31040 D44 -1.79124 -0.00117 -0.00184 -0.03598 -0.03788 -1.82912 Item Value Threshold Converged? Maximum Force 0.008984 0.000450 NO RMS Force 0.002978 0.000300 NO Maximum Displacement 0.165847 0.001800 NO RMS Displacement 0.039903 0.001200 NO Predicted change in Energy=-4.151074D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.514663 -0.482761 0.037955 2 6 0 -0.563933 0.525097 -0.327720 3 1 0 1.500264 -0.055054 -0.210906 4 1 0 0.413071 -1.384845 -0.574295 5 1 0 -0.294611 1.582040 -0.245182 6 6 0 -1.832971 0.188055 -0.559367 7 1 0 -2.607799 0.947600 -0.685402 8 1 0 -2.158447 -0.845678 -0.638524 9 6 0 0.508521 -0.841211 1.507279 10 6 0 -0.765462 -1.565753 1.932917 11 1 0 1.370771 -1.499878 1.706332 12 1 0 0.658317 0.050218 2.128253 13 1 0 -0.756539 -2.656515 1.854108 14 6 0 -1.908114 -0.939336 2.214240 15 1 0 -2.834845 -1.491575 2.384218 16 1 0 -1.973806 0.142035 2.285729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520811 0.000000 3 H 1.102848 2.147354 0.000000 4 H 1.094955 2.159448 1.755672 0.000000 5 H 2.235732 1.093836 2.429574 3.067823 0.000000 6 C 2.513597 1.333310 3.360205 2.742068 2.099633 7 H 3.509835 2.117506 4.255189 3.818153 2.438677 8 H 2.781160 2.125582 3.767507 2.628218 3.085842 9 C 1.512427 2.526692 2.133953 2.153508 3.096496 10 C 2.530311 3.085895 3.465790 2.776289 3.856737 11 H 2.133290 3.461353 2.404180 2.476224 4.010003 12 H 2.161955 2.784099 2.488297 3.069743 2.981232 13 H 3.104766 3.862658 4.015600 2.980315 4.752447 14 C 3.288544 3.226910 4.275550 3.655449 3.874208 15 H 4.212109 4.071685 5.252755 4.394673 4.776363 16 H 3.411061 2.994093 4.282662 4.025951 3.361372 6 7 8 9 10 6 C 0.000000 7 H 1.092315 0.000000 8 H 1.086648 1.849313 0.000000 9 C 3.288311 4.209410 3.423040 0.000000 10 C 3.229070 4.070225 3.011847 1.526159 0.000000 11 H 4.271588 5.247814 4.287389 1.103150 2.149227 12 H 3.667263 4.403346 4.048685 1.096674 2.162561 13 H 3.882672 4.781832 3.384921 2.239642 1.093642 14 C 2.994921 3.529590 2.865257 2.519830 1.333114 15 H 3.534063 3.927300 3.164122 3.517114 2.119321 16 H 2.848951 3.143008 3.092074 2.781133 2.121582 11 12 13 14 15 11 H 0.000000 12 H 1.757386 0.000000 13 H 2.425922 3.066493 0.000000 14 C 3.365006 2.751942 2.098696 0.000000 15 H 4.259907 3.826856 2.440791 1.092104 0.000000 16 H 3.770646 2.638428 3.082194 1.085721 1.849261 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.717442 -1.191676 0.243903 2 6 0 -1.515878 -0.008674 -0.281332 3 1 0 -1.200915 -2.124330 -0.091784 4 1 0 -0.747136 -1.212493 1.338258 5 1 0 -2.023596 -0.147660 -1.240175 6 6 0 -1.473469 1.205406 0.268145 7 1 0 -1.950724 2.062547 -0.212157 8 1 0 -0.972757 1.402983 1.212102 9 6 0 0.714354 -1.195600 -0.243311 10 6 0 1.518814 -0.008277 0.278484 11 1 0 1.195314 -2.125807 0.103580 12 1 0 0.754915 -1.223710 -1.338875 13 1 0 2.035116 -0.149431 1.232193 14 6 0 1.473196 1.207133 -0.267309 15 1 0 1.954015 2.064687 0.208197 16 1 0 0.958318 1.403345 -1.202825 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6557624 3.2331583 2.1470860 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.6357133061 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.81D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair\chair_ts_opt_hf_321g_reopt_631g_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000063 0.001138 -0.003018 Ang= -0.37 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.601063087 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001510422 0.016401161 -0.025346408 2 6 0.003986754 -0.005104366 0.005941044 3 1 -0.001799421 -0.002080887 0.000143114 4 1 -0.001681575 -0.001951092 0.000466845 5 1 -0.000474533 -0.002237910 -0.000222285 6 6 -0.003980147 0.006777365 -0.007404119 7 1 0.002075332 -0.002144983 -0.002113787 8 1 0.000812849 0.000584332 0.000498465 9 6 -0.003039696 -0.017135725 0.027243759 10 6 0.006513717 0.004208993 -0.006833778 11 1 -0.001375257 0.002746545 0.000025867 12 1 -0.001158460 0.001747663 -0.001619891 13 1 0.000240208 0.002134037 0.000267556 14 6 -0.004518160 -0.005158818 0.007016256 15 1 0.002678278 0.001393489 0.002003035 16 1 0.000209688 -0.000179806 -0.000065672 ------------------------------------------------------------------- Cartesian Forces: Max 0.027243759 RMS 0.007106998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013369391 RMS 0.002399041 Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -2.64D-03 DEPred=-4.15D-03 R= 6.36D-01 TightC=F SS= 1.41D+00 RLast= 4.61D-01 DXNew= 2.9987D+00 1.3841D+00 Trust test= 6.36D-01 RLast= 4.61D-01 DXMaxT set to 1.78D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01575 0.02227 0.02255 0.02373 0.02670 Eigenvalues --- 0.02711 0.03309 0.04278 0.04408 0.05791 Eigenvalues --- 0.05865 0.06838 0.07072 0.08530 0.09223 Eigenvalues --- 0.09475 0.10305 0.10974 0.11849 0.11962 Eigenvalues --- 0.12026 0.13002 0.13731 0.15348 0.15675 Eigenvalues --- 0.15816 0.16527 0.17537 0.26578 0.29239 Eigenvalues --- 0.33986 0.35354 0.36528 0.36560 0.36917 Eigenvalues --- 0.36948 0.36949 0.39462 0.42315 0.42618 Eigenvalues --- 0.47608 0.47995 RFO step: Lambda=-3.89545010D-03 EMin= 1.57534702D-02 Quartic linear search produced a step of -0.21586. Iteration 1 RMS(Cart)= 0.02746820 RMS(Int)= 0.00026605 Iteration 2 RMS(Cart)= 0.00025793 RMS(Int)= 0.00011087 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00011087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87392 -0.00578 -0.00424 -0.01052 -0.01474 2.85918 R2 2.08408 -0.00245 0.00135 -0.00973 -0.00838 2.07570 R3 2.06916 -0.00052 0.00790 -0.02869 -0.02082 2.04835 R4 2.85807 0.01337 0.03968 0.05285 0.09229 2.95036 R5 4.08550 0.00359 0.03091 0.00748 0.03850 4.12401 R6 2.06705 -0.00230 0.00386 -0.01309 -0.00923 2.05782 R7 2.51959 0.00069 0.00235 -0.00238 -0.00003 2.51956 R8 4.06954 0.00433 0.03195 0.01175 0.04382 4.11336 R9 2.06418 -0.00272 0.00196 -0.00950 -0.00754 2.05664 R10 2.05347 0.00015 0.00103 -0.00197 -0.00093 2.05254 R11 5.38374 0.00369 -0.03821 0.15003 0.11181 5.49554 R12 5.41455 0.00356 -0.03733 0.14565 0.10828 5.52283 R13 2.88402 -0.00798 -0.00341 -0.01542 -0.01880 2.86522 R14 2.08465 -0.00271 0.00154 -0.01079 -0.00925 2.07540 R15 2.07241 -0.00120 0.00779 -0.03099 -0.02323 2.04919 R16 2.06668 -0.00215 0.00357 -0.01196 -0.00839 2.05830 R17 2.51922 0.00114 0.00286 -0.00305 -0.00019 2.51903 R18 2.06378 -0.00267 0.00215 -0.00981 -0.00766 2.05612 R19 2.05171 0.00079 0.00107 -0.00101 0.00006 2.05178 A1 1.89922 0.00070 0.00491 0.01176 0.01686 1.91608 A2 1.92381 0.00260 0.00788 -0.00763 0.00024 1.92405 A3 1.96902 0.00019 -0.00692 0.00617 -0.00073 1.96828 A4 1.68729 0.00029 -0.00365 0.00049 -0.00305 1.68423 A5 1.85069 0.00105 0.00674 -0.00513 0.00186 1.85255 A6 1.89101 0.00074 -0.00613 0.00436 -0.00183 1.88918 A7 1.63402 0.00076 -0.00842 0.02586 0.01735 1.65137 A8 2.41869 -0.00485 -0.00718 -0.01508 -0.02264 2.39605 A9 2.03487 -0.00077 0.00190 -0.00804 -0.00611 2.02875 A10 2.15231 0.00167 -0.00144 0.01345 0.01183 2.16413 A11 2.08486 -0.00080 -0.00077 -0.00282 -0.00355 2.08131 A12 2.11697 0.00156 -0.00161 0.00873 0.00711 2.12408 A13 2.13912 -0.00226 0.00152 -0.00952 -0.00806 2.13105 A14 1.44812 0.00012 0.00651 -0.00762 -0.00121 1.44691 A15 2.02709 0.00070 0.00003 0.00082 0.00096 2.02805 A16 1.66232 0.00160 -0.00979 0.03910 0.02931 1.69163 A17 1.61338 -0.00205 0.00670 -0.03606 -0.02938 1.58400 A18 1.50314 0.00222 -0.00618 0.03304 0.02684 1.52999 A19 1.96801 0.00031 -0.00622 0.00639 0.00020 1.96821 A20 1.88981 0.00070 -0.00737 0.00584 -0.00161 1.88820 A21 1.68377 0.00031 -0.00296 0.00066 -0.00218 1.68159 A22 1.62916 0.00084 -0.00864 0.02679 0.01805 1.64721 A23 2.43191 -0.00506 -0.00827 -0.01744 -0.02608 2.40583 A24 1.89514 0.00073 0.00646 0.00882 0.01546 1.91060 A25 1.91984 0.00284 0.00829 -0.00606 0.00225 1.92209 A26 1.85084 0.00092 0.00606 -0.00335 0.00301 1.85385 A27 2.03375 -0.00084 0.00288 -0.01158 -0.00869 2.02505 A28 2.15469 0.00152 -0.00156 0.01448 0.01273 2.16742 A29 2.08386 -0.00057 -0.00163 0.00001 -0.00160 2.08226 A30 1.45065 0.00044 0.00624 -0.01007 -0.00385 1.44680 A31 1.66831 0.00152 -0.00942 0.04073 0.03133 1.69963 A32 1.59851 -0.00210 0.00623 -0.03392 -0.02770 1.57081 A33 2.12067 0.00106 -0.00076 0.00344 0.00269 2.12335 A34 2.13384 -0.00173 0.00087 -0.00425 -0.00347 2.13037 A35 2.02868 0.00066 -0.00014 0.00080 0.00079 2.02946 A36 1.51811 0.00206 -0.00581 0.03099 0.02514 1.54325 D1 -0.54883 0.00044 0.01320 -0.01678 -0.00377 -0.55260 D2 2.75389 -0.00015 0.01545 -0.03496 -0.01973 2.73416 D3 -2.57143 -0.00267 -0.00300 -0.01312 -0.01599 -2.58742 D4 0.73129 -0.00326 -0.00075 -0.03130 -0.03196 0.69934 D5 1.55034 0.00197 0.00442 0.00073 0.00515 1.55548 D6 -1.43013 0.00138 0.00667 -0.01746 -0.01081 -1.44094 D7 1.12925 0.00146 0.00353 0.01282 0.01635 1.14560 D8 -1.85121 0.00087 0.00579 -0.00537 0.00039 -1.85082 D9 1.13297 -0.00096 -0.00491 0.01237 0.00750 1.14047 D10 -3.05290 0.00062 -0.00541 0.03136 0.02593 -3.02697 D11 -3.04634 0.00054 -0.00699 0.03403 0.02700 -3.01933 D12 -0.94902 0.00212 -0.00749 0.05302 0.04544 -0.90359 D13 2.99433 0.00144 -0.00071 0.02735 0.02668 3.02101 D14 -0.15224 0.00170 -0.00534 0.03356 0.02820 -0.12404 D15 1.39071 -0.00035 0.00669 -0.01308 -0.00640 1.38431 D16 0.01825 0.00083 0.00136 0.00907 0.01044 0.02869 D17 -3.12832 0.00108 -0.00327 0.01527 0.01196 -3.11637 D18 -1.58537 -0.00097 0.00876 -0.03137 -0.02265 -1.60802 D19 1.31655 -0.00089 0.01275 -0.03743 -0.02458 1.29198 D20 -1.82978 -0.00064 0.00832 -0.03149 -0.02312 -1.85290 D21 -0.13585 0.00020 0.00071 -0.00569 -0.00493 -0.14078 D22 -1.77314 0.00159 -0.00568 0.03170 0.02625 -1.74689 D23 2.39913 0.00016 -0.00499 0.02662 0.02150 2.42062 D24 0.36516 -0.00044 -0.00476 0.02661 0.02196 0.38712 D25 -1.77158 0.00107 -0.00496 0.02640 0.02162 -1.74996 D26 2.39738 0.00010 -0.00509 0.02669 0.02147 2.41885 D27 0.36313 -0.00043 -0.00481 0.02681 0.02213 0.38526 D28 1.56301 0.00198 0.00406 0.00166 0.00573 1.56874 D29 -1.41927 0.00128 0.00643 -0.01927 -0.01285 -1.43211 D30 1.13980 0.00153 0.00347 0.01440 0.01786 1.15766 D31 -1.84247 0.00083 0.00584 -0.00654 -0.00072 -1.84319 D32 -0.53124 0.00042 0.01291 -0.01567 -0.00299 -0.53423 D33 2.76967 -0.00029 0.01528 -0.03661 -0.02156 2.74811 D34 -2.54950 -0.00265 -0.00356 -0.01333 -0.01677 -2.56626 D35 0.75141 -0.00336 -0.00119 -0.03427 -0.03534 0.71607 D36 1.38355 -0.00032 0.00619 -0.01184 -0.00563 1.37792 D37 2.99538 0.00163 -0.00101 0.02963 0.02866 3.02404 D38 -0.14403 0.00164 -0.00509 0.03437 0.02929 -0.11475 D39 -1.59439 -0.00103 0.00821 -0.03241 -0.02423 -1.61861 D40 0.01744 0.00092 0.00101 0.00907 0.01007 0.02751 D41 -3.12197 0.00093 -0.00307 0.01381 0.01069 -3.11128 D42 -0.13578 0.00023 0.00074 -0.00578 -0.00498 -0.14076 D43 1.31040 -0.00048 0.01206 -0.03895 -0.02682 1.28358 D44 -1.82912 -0.00047 0.00818 -0.03445 -0.02623 -1.85535 Item Value Threshold Converged? Maximum Force 0.013369 0.000450 NO RMS Force 0.002399 0.000300 NO Maximum Displacement 0.102015 0.001800 NO RMS Displacement 0.027548 0.001200 NO Predicted change in Energy=-2.279614D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.510358 -0.474828 0.014908 2 6 0 -0.558759 0.533314 -0.345429 3 1 0 1.501069 -0.071242 -0.234327 4 1 0 0.393185 -1.374089 -0.578831 5 1 0 -0.278679 1.582387 -0.262873 6 6 0 -1.830037 0.215866 -0.591911 7 1 0 -2.591853 0.979026 -0.739132 8 1 0 -2.164618 -0.815194 -0.660504 9 6 0 0.502164 -0.848761 1.530710 10 6 0 -0.762011 -1.573587 1.949497 11 1 0 1.373367 -1.486741 1.731085 12 1 0 0.636408 0.044397 2.130820 13 1 0 -0.738755 -2.659660 1.870310 14 6 0 -1.910336 -0.965543 2.247085 15 1 0 -2.821724 -1.528308 2.438203 16 1 0 -1.990699 0.115401 2.310025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513012 0.000000 3 H 1.098412 2.149586 0.000000 4 H 1.083940 2.144495 1.744563 0.000000 5 H 2.220783 1.088951 2.429569 3.048275 0.000000 6 C 2.514505 1.333295 3.362523 2.733284 2.093408 7 H 3.507988 2.118286 4.255573 3.804379 2.437548 8 H 2.779842 2.120502 3.764618 2.619425 3.076243 9 C 1.561264 2.560388 2.172027 2.176697 3.120439 10 C 2.562972 3.122023 3.485349 2.786884 3.884374 11 H 2.171178 3.482189 2.425446 2.511804 4.015554 12 H 2.182330 2.792718 2.520899 3.068138 2.988740 13 H 3.126706 3.890628 4.018236 2.988691 4.770441 14 C 3.329140 3.285493 4.312176 3.668640 3.931176 15 H 4.252639 4.137621 5.286964 4.411566 4.841417 16 H 3.445463 3.045742 4.324466 4.030754 3.420945 6 7 8 9 10 6 C 0.000000 7 H 1.088325 0.000000 8 H 1.086155 1.846060 0.000000 9 C 3.328379 4.250403 3.451705 0.000000 10 C 3.286574 4.134353 3.058524 1.516210 0.000000 11 H 4.307781 5.282513 4.322963 1.098254 2.148275 12 H 3.677773 4.419483 4.046743 1.084382 2.146235 13 H 3.939807 4.845947 3.440954 2.221388 1.089205 14 C 3.076048 3.628127 2.922556 2.519323 1.333014 15 H 3.634167 4.054013 3.246892 3.511916 2.117380 16 H 2.908116 3.225616 3.117740 2.784117 2.119513 11 12 13 14 15 11 H 0.000000 12 H 1.745645 0.000000 13 H 2.419955 3.044809 0.000000 14 C 3.364611 2.742153 2.093943 0.000000 15 H 4.254471 3.811372 2.437462 1.088053 0.000000 16 H 3.770805 2.634169 3.075985 1.085753 1.846297 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.741776 -1.187183 0.247072 2 6 0 -1.534355 -0.012960 -0.284174 3 1 0 -1.212012 -2.127519 -0.070976 4 1 0 -0.760212 -1.192488 1.330842 5 1 0 -2.035227 -0.162859 -1.239408 6 6 0 -1.516419 1.205001 0.257976 7 1 0 -2.012381 2.049575 -0.216542 8 1 0 -1.010857 1.411473 1.196863 9 6 0 0.739243 -1.189802 -0.247016 10 6 0 1.536091 -0.012876 0.280972 11 1 0 1.208619 -2.126681 0.081782 12 1 0 0.765540 -1.202031 -1.331010 13 1 0 2.045773 -0.168407 1.230921 14 6 0 1.516248 1.206686 -0.256802 15 1 0 2.018422 2.047832 0.216646 16 1 0 0.998141 1.417910 -1.187291 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6825894 3.1150906 2.0967526 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4261094666 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.78D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair\chair_ts_opt_hf_321g_reopt_631g_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000238 0.002266 0.000023 Ang= -0.26 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.603720793 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000320587 0.010225509 -0.000225036 2 6 0.003060087 -0.004163735 0.006107451 3 1 -0.000208468 -0.000163376 0.000756980 4 1 -0.002253900 -0.007983915 -0.003117380 5 1 0.000162664 0.001254758 -0.000388862 6 6 -0.002016668 0.002866042 -0.005758242 7 1 0.000663110 -0.000140584 -0.001586077 8 1 0.000312547 0.000018454 -0.000043721 9 6 -0.003519450 -0.010687847 0.001160333 10 6 0.005173797 0.003319808 -0.006708613 11 1 0.000036106 0.000471941 -0.000651672 12 1 0.000032204 0.008208686 0.002624740 13 1 -0.000319497 -0.001104116 0.000517567 14 6 -0.002227684 -0.002193558 0.005356018 15 1 0.000568429 -0.000034124 0.001595657 16 1 0.000216134 0.000106058 0.000360859 ------------------------------------------------------------------- Cartesian Forces: Max 0.010687847 RMS 0.003614076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007580835 RMS 0.001517028 Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 DE= -2.66D-03 DEPred=-2.28D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-01 DXNew= 2.9987D+00 7.6198D-01 Trust test= 1.17D+00 RLast= 2.54D-01 DXMaxT set to 1.78D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00873 0.02225 0.02252 0.02310 0.02645 Eigenvalues --- 0.02710 0.03224 0.04288 0.04370 0.05759 Eigenvalues --- 0.05772 0.06884 0.07055 0.08447 0.09012 Eigenvalues --- 0.09313 0.10211 0.10991 0.11934 0.11957 Eigenvalues --- 0.12038 0.13151 0.13797 0.15076 0.15719 Eigenvalues --- 0.16055 0.16520 0.18621 0.26884 0.34135 Eigenvalues --- 0.34339 0.35838 0.36542 0.36912 0.36948 Eigenvalues --- 0.36949 0.38331 0.39122 0.42406 0.44180 Eigenvalues --- 0.47623 0.50232 RFO step: Lambda=-2.62803908D-03 EMin= 8.73273156D-03 Quartic linear search produced a step of 0.37871. Iteration 1 RMS(Cart)= 0.05058484 RMS(Int)= 0.00316821 Iteration 2 RMS(Cart)= 0.00301560 RMS(Int)= 0.00046380 Iteration 3 RMS(Cart)= 0.00000264 RMS(Int)= 0.00046380 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85918 -0.00345 -0.00558 -0.00578 -0.01091 2.84827 R2 2.07570 -0.00042 -0.00317 -0.00418 -0.00735 2.06835 R3 2.04835 0.00758 -0.00788 0.01206 0.00462 2.05297 R4 2.95036 -0.00074 0.03495 -0.03622 -0.00183 2.94853 R5 4.12401 0.00064 0.01458 -0.03602 -0.02146 4.10255 R6 2.05782 0.00122 -0.00350 -0.00094 -0.00444 2.05338 R7 2.51956 0.00144 -0.00001 0.00050 0.00023 2.51979 R8 4.11336 0.00098 0.01659 -0.03292 -0.01632 4.09704 R9 2.05664 -0.00035 -0.00286 -0.00455 -0.00740 2.04923 R10 2.05254 0.00067 -0.00035 0.00226 0.00158 2.05412 R11 5.49554 0.00206 0.04234 0.18425 0.22666 5.72221 R12 5.52283 0.00200 0.04101 0.18017 0.22114 5.74397 R13 2.86522 -0.00460 -0.00712 -0.01065 -0.01736 2.84786 R14 2.07540 -0.00036 -0.00350 -0.00433 -0.00784 2.06756 R15 2.04919 0.00742 -0.00880 0.01118 0.00285 2.05204 R16 2.05830 0.00106 -0.00318 -0.00107 -0.00425 2.05405 R17 2.51903 0.00186 -0.00007 0.00084 0.00046 2.51949 R18 2.05612 -0.00018 -0.00290 -0.00396 -0.00686 2.04926 R19 2.05178 0.00090 0.00002 0.00254 0.00219 2.05397 A1 1.91608 -0.00028 0.00639 0.00026 0.00628 1.92237 A2 1.92405 0.00051 0.00009 -0.00774 -0.00735 1.91670 A3 1.96828 0.00104 -0.00028 0.00929 0.00899 1.97727 A4 1.68423 -0.00081 -0.00116 -0.01508 -0.01614 1.66809 A5 1.85255 0.00151 0.00070 -0.00013 0.00049 1.85304 A6 1.88918 0.00008 -0.00069 0.00507 0.00410 1.89328 A7 1.65137 -0.00073 0.00657 0.02324 0.03028 1.68165 A8 2.39605 -0.00042 -0.00858 0.00274 -0.00728 2.38877 A9 2.02875 -0.00005 -0.00232 -0.00324 -0.00586 2.02289 A10 2.16413 0.00063 0.00448 0.01083 0.01507 2.17921 A11 2.08131 -0.00049 -0.00134 -0.00278 -0.00453 2.07679 A12 2.12408 0.00061 0.00269 0.00375 0.00683 2.13091 A13 2.13105 -0.00126 -0.00305 -0.00727 -0.01140 2.11965 A14 1.44691 -0.00073 -0.00046 -0.02129 -0.02279 1.42412 A15 2.02805 0.00065 0.00036 0.00354 0.00456 2.03261 A16 1.69163 0.00147 0.01110 0.05228 0.06337 1.75500 A17 1.58400 -0.00101 -0.01113 -0.03774 -0.04850 1.53550 A18 1.52999 0.00108 0.01017 0.03294 0.04247 1.57246 A19 1.96821 0.00109 0.00007 0.00889 0.00891 1.97712 A20 1.88820 -0.00003 -0.00061 0.00517 0.00430 1.89250 A21 1.68159 -0.00081 -0.00083 -0.01496 -0.01568 1.66591 A22 1.64721 -0.00066 0.00684 0.02431 0.03160 1.67881 A23 2.40583 -0.00065 -0.00988 0.00047 -0.01086 2.39497 A24 1.91060 -0.00004 0.00586 0.00245 0.00794 1.91854 A25 1.92209 0.00072 0.00085 -0.00706 -0.00592 1.91617 A26 1.85385 0.00132 0.00114 -0.00086 0.00019 1.85404 A27 2.02505 0.00027 -0.00329 -0.00224 -0.00582 2.01923 A28 2.16742 0.00044 0.00482 0.00981 0.01427 2.18169 A29 2.08226 -0.00061 -0.00061 -0.00277 -0.00376 2.07850 A30 1.44680 -0.00048 -0.00146 -0.02006 -0.02237 1.42442 A31 1.69963 0.00140 0.01186 0.05229 0.06415 1.76379 A32 1.57081 -0.00101 -0.01049 -0.03562 -0.04574 1.52508 A33 2.12335 0.00058 0.00102 0.00256 0.00401 2.12737 A34 2.13037 -0.00114 -0.00131 -0.00508 -0.00744 2.12292 A35 2.02946 0.00056 0.00030 0.00251 0.00340 2.03287 A36 1.54325 0.00101 0.00952 0.03107 0.03986 1.58311 D1 -0.55260 0.00052 -0.00143 -0.01721 -0.01846 -0.57106 D2 2.73416 -0.00019 -0.00747 -0.05547 -0.06268 2.67147 D3 -2.58742 -0.00145 -0.00606 -0.01266 -0.01843 -2.60585 D4 0.69934 -0.00216 -0.01210 -0.05092 -0.06266 0.63668 D5 1.55548 0.00112 0.00195 -0.00435 -0.00255 1.55293 D6 -1.44094 0.00041 -0.00410 -0.04261 -0.04678 -1.48772 D7 1.14560 -0.00062 0.00619 0.00212 0.00895 1.15455 D8 -1.85082 -0.00133 0.00015 -0.03614 -0.03528 -1.88610 D9 1.14047 0.00021 0.00284 0.03933 0.04293 1.18340 D10 -3.02697 0.00083 0.00982 0.05167 0.06184 -2.96513 D11 -3.01933 0.00059 0.01023 0.04919 0.05975 -2.95958 D12 -0.90359 0.00121 0.01721 0.06153 0.07866 -0.82493 D13 3.02101 0.00069 0.01011 0.03441 0.04455 3.06556 D14 -0.12404 0.00092 0.01068 0.04346 0.05432 -0.06972 D15 1.38431 -0.00054 -0.00242 -0.01387 -0.01577 1.36853 D16 0.02869 -0.00007 0.00395 -0.00494 -0.00090 0.02778 D17 -3.11637 0.00015 0.00453 0.00411 0.00887 -3.10750 D18 -1.60802 -0.00131 -0.00858 -0.05322 -0.06122 -1.66924 D19 1.29198 -0.00133 -0.00931 -0.05754 -0.06686 1.22512 D20 -1.85290 -0.00111 -0.00876 -0.04895 -0.05760 -1.91050 D21 -0.14078 0.00008 -0.00187 -0.00906 -0.01067 -0.15145 D22 -1.74689 0.00083 0.00994 0.03982 0.04964 -1.69726 D23 2.42062 0.00036 0.00814 0.04121 0.04910 2.46973 D24 0.38712 -0.00026 0.00832 0.03907 0.04846 0.43558 D25 -1.74996 0.00070 0.00819 0.03753 0.04572 -1.70425 D26 2.41885 0.00025 0.00813 0.03999 0.04796 2.46681 D27 0.38526 -0.00026 0.00838 0.03923 0.04873 0.43398 D28 1.56874 0.00111 0.00217 -0.00327 -0.00121 1.56753 D29 -1.43211 0.00037 -0.00487 -0.04267 -0.04754 -1.47965 D30 1.15766 -0.00055 0.00676 0.00353 0.01091 1.16857 D31 -1.84319 -0.00129 -0.00027 -0.03587 -0.03542 -1.87861 D32 -0.53423 0.00046 -0.00113 -0.01738 -0.01834 -0.55256 D33 2.74811 -0.00028 -0.00817 -0.05678 -0.06467 2.68344 D34 -2.56626 -0.00153 -0.00635 -0.01370 -0.01977 -2.58603 D35 0.71607 -0.00226 -0.01338 -0.05311 -0.06610 0.64997 D36 1.37792 -0.00051 -0.00213 -0.01282 -0.01450 1.36342 D37 3.02404 0.00081 0.01085 0.03633 0.04721 3.07125 D38 -0.11475 0.00081 0.01109 0.04158 0.05297 -0.06178 D39 -1.61861 -0.00134 -0.00918 -0.05351 -0.06219 -1.68081 D40 0.02751 -0.00002 0.00381 -0.00436 -0.00049 0.02702 D41 -3.11128 -0.00002 0.00405 0.00088 0.00528 -3.10601 D42 -0.14076 0.00009 -0.00189 -0.00918 -0.01078 -0.15153 D43 1.28358 -0.00101 -0.01016 -0.05501 -0.06534 1.21824 D44 -1.85535 -0.00101 -0.00993 -0.05003 -0.05988 -1.91523 Item Value Threshold Converged? Maximum Force 0.007581 0.000450 NO RMS Force 0.001517 0.000300 NO Maximum Displacement 0.207009 0.001800 NO RMS Displacement 0.052895 0.001200 NO Predicted change in Energy=-1.499447D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.492858 -0.478248 0.015263 2 6 0 -0.548837 0.545624 -0.356659 3 1 0 1.490626 -0.113853 -0.248656 4 1 0 0.339772 -1.385858 -0.561837 5 1 0 -0.240941 1.584976 -0.281463 6 6 0 -1.818534 0.267639 -0.654296 7 1 0 -2.548370 1.045774 -0.848677 8 1 0 -2.176956 -0.757114 -0.708792 9 6 0 0.484999 -0.843341 1.532221 10 6 0 -0.753657 -1.587995 1.959228 11 1 0 1.373917 -1.443551 1.748193 12 1 0 0.585226 0.067792 2.114415 13 1 0 -0.700554 -2.671270 1.887342 14 6 0 -1.907124 -1.017263 2.307589 15 1 0 -2.787701 -1.603800 2.545361 16 1 0 -2.015644 0.062927 2.360401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507238 0.000000 3 H 1.094522 2.146155 0.000000 4 H 1.086386 2.135964 1.743716 0.000000 5 H 2.209842 1.086603 2.425989 3.040015 0.000000 6 C 2.519363 1.333415 3.355685 2.720457 2.088823 7 H 3.509715 2.119048 4.244790 3.786353 2.436533 8 H 2.780275 2.114686 3.751888 2.598237 3.068574 9 C 1.560294 2.562403 2.171396 2.168062 3.116595 10 C 2.562096 3.155568 3.476299 2.755397 3.918076 11 H 2.170511 3.476233 2.401900 2.531605 3.987386 12 H 2.170975 2.760549 2.537095 3.055433 2.953749 13 H 3.120618 3.925171 3.988000 2.955172 4.799020 14 C 3.362322 3.374282 4.346866 3.663060 4.031254 15 H 4.293055 4.249030 5.322645 4.413984 4.964394 16 H 3.476367 3.125210 4.374056 4.023237 3.527839 6 7 8 9 10 6 C 0.000000 7 H 1.084407 0.000000 8 H 1.086993 1.846055 0.000000 9 C 3.364729 4.294038 3.480744 0.000000 10 C 3.377551 4.247595 3.135997 1.507021 0.000000 11 H 4.346478 5.322105 4.372262 1.094107 2.142889 12 H 3.672025 4.422192 4.034925 1.085892 2.135023 13 H 4.043141 4.971583 3.547347 2.207481 1.086956 14 C 3.229797 3.824832 3.039579 2.520654 1.333257 15 H 3.831367 4.312426 3.417513 3.509318 2.116869 16 H 3.028062 3.398230 3.180949 2.785754 2.116387 11 12 13 14 15 11 H 0.000000 12 H 1.743649 0.000000 13 H 2.414558 3.034346 0.000000 14 C 3.355574 2.725155 2.090014 0.000000 15 H 4.240309 3.789006 2.434885 1.084424 0.000000 16 H 3.759442 2.612481 3.070681 1.086912 1.846148 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.736388 -1.171973 0.251166 2 6 0 -1.550721 -0.024667 -0.289497 3 1 0 -1.196683 -2.125130 -0.027400 4 1 0 -0.734565 -1.142801 1.337159 5 1 0 -2.053710 -0.204027 -1.235826 6 6 0 -1.599419 1.194956 0.247294 7 1 0 -2.146349 2.007683 -0.217765 8 1 0 -1.084513 1.426720 1.176117 9 6 0 0.740809 -1.170674 -0.251232 10 6 0 1.551824 -0.019943 0.286527 11 1 0 1.204399 -2.119470 0.035023 12 1 0 0.743707 -1.146836 -1.336858 13 1 0 2.065360 -0.204052 1.226664 14 6 0 1.592499 1.201728 -0.245864 15 1 0 2.143856 2.011345 0.219433 16 1 0 1.066878 1.440003 -1.166910 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7694932 2.9618478 2.0407056 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.5023965049 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.71D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair\chair_ts_opt_hf_321g_reopt_631g_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000173 0.001838 -0.001011 Ang= -0.24 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.605766599 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001526029 0.001965092 0.000273799 2 6 0.001029395 -0.001360458 0.003936461 3 1 0.001605409 0.001385502 0.000303881 4 1 -0.001584077 -0.006574195 -0.003138825 5 1 0.000625071 0.003156974 -0.000211842 6 6 0.000594748 -0.001775703 -0.002825675 7 1 -0.000804310 0.001726661 -0.001000013 8 1 -0.000166644 0.000272121 -0.000826600 9 6 -0.002182750 -0.001701573 -0.000382193 10 6 0.001500260 0.000769742 -0.003800726 11 1 0.001573837 -0.001609595 -0.000310718 12 1 0.000370821 0.007159111 0.003080158 13 1 -0.000532653 -0.002988751 0.000317591 14 6 0.000756265 0.001141431 0.002616771 15 1 -0.001299594 -0.001326140 0.001014654 16 1 0.000040250 -0.000240219 0.000953276 ------------------------------------------------------------------- Cartesian Forces: Max 0.007159111 RMS 0.002173565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006310258 RMS 0.001237494 Search for a local minimum. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -2.05D-03 DEPred=-1.50D-03 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 4.59D-01 DXNew= 2.9987D+00 1.3778D+00 Trust test= 1.36D+00 RLast= 4.59D-01 DXMaxT set to 1.78D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00516 0.02236 0.02247 0.02302 0.02609 Eigenvalues --- 0.02696 0.03310 0.04293 0.04372 0.05533 Eigenvalues --- 0.05640 0.06625 0.06827 0.08448 0.09157 Eigenvalues --- 0.09479 0.10170 0.11008 0.11926 0.11957 Eigenvalues --- 0.12057 0.13409 0.13858 0.15276 0.15855 Eigenvalues --- 0.16186 0.16445 0.18731 0.26991 0.34357 Eigenvalues --- 0.34652 0.36365 0.36544 0.36908 0.36948 Eigenvalues --- 0.36949 0.37780 0.40202 0.41165 0.42598 Eigenvalues --- 0.47626 0.49514 RFO step: Lambda=-1.02758694D-03 EMin= 5.15852122D-03 Quartic linear search produced a step of 1.03978. Iteration 1 RMS(Cart)= 0.06350679 RMS(Int)= 0.01485414 Iteration 2 RMS(Cart)= 0.01348794 RMS(Int)= 0.00127551 Iteration 3 RMS(Cart)= 0.00004994 RMS(Int)= 0.00127517 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00127517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84827 -0.00060 -0.01134 0.00427 -0.00589 2.84238 R2 2.06835 0.00185 -0.00764 0.00827 0.00063 2.06898 R3 2.05297 0.00605 0.00481 0.01391 0.01991 2.07289 R4 2.94853 -0.00110 -0.00191 0.00017 -0.00329 2.94524 R5 4.10255 0.00122 -0.02231 0.02428 0.00187 4.10442 R6 2.05338 0.00318 -0.00461 0.00896 0.00435 2.05773 R7 2.51979 0.00108 0.00024 -0.00237 -0.00286 2.51693 R8 4.09704 0.00125 -0.01697 0.02413 0.00709 4.10414 R9 2.04923 0.00196 -0.00770 0.00799 0.00029 2.04953 R10 2.05412 0.00029 0.00165 -0.00054 0.00024 2.05436 R11 5.72221 0.00128 0.23568 0.07909 0.31491 6.03712 R12 5.74397 0.00128 0.22994 0.07693 0.30692 6.05089 R13 2.84786 -0.00006 -0.01806 0.00657 -0.01036 2.83750 R14 2.06756 0.00210 -0.00815 0.00909 0.00094 2.06851 R15 2.05204 0.00631 0.00297 0.01532 0.01952 2.07155 R16 2.05405 0.00293 -0.00442 0.00843 0.00401 2.05806 R17 2.51949 0.00122 0.00048 -0.00250 -0.00281 2.51668 R18 2.04926 0.00200 -0.00713 0.00745 0.00032 2.04958 R19 2.05397 0.00027 0.00228 -0.00028 0.00105 2.05502 A1 1.92237 -0.00079 0.00653 -0.01385 -0.00792 1.91445 A2 1.91670 0.00084 -0.00764 0.00641 0.00032 1.91702 A3 1.97727 0.00041 0.00934 -0.00434 0.00418 1.98145 A4 1.66809 -0.00110 -0.01678 -0.01397 -0.03084 1.63725 A5 1.85304 0.00111 0.00051 0.00274 0.00276 1.85579 A6 1.89328 0.00004 0.00426 -0.00016 0.00395 1.89723 A7 1.68165 -0.00077 0.03149 0.00395 0.03671 1.71836 A8 2.38877 0.00021 -0.00757 0.00840 -0.00267 2.38610 A9 2.02289 0.00063 -0.00609 0.00586 -0.00113 2.02176 A10 2.17921 -0.00052 0.01567 -0.00659 0.00868 2.18789 A11 2.07679 -0.00007 -0.00471 0.00169 -0.00406 2.07273 A12 2.13091 -0.00041 0.00710 -0.00595 0.00223 2.13314 A13 2.11965 0.00009 -0.01186 0.00470 -0.00982 2.10983 A14 1.42412 -0.00019 -0.02369 -0.00143 -0.02810 1.39602 A15 2.03261 0.00032 0.00474 0.00125 0.00750 2.04011 A16 1.75500 0.00068 0.06589 0.01236 0.07838 1.83337 A17 1.53550 -0.00041 -0.05043 -0.00929 -0.05832 1.47719 A18 1.57246 0.00041 0.04416 0.00655 0.04861 1.62107 A19 1.97712 0.00043 0.00926 -0.00270 0.00564 1.98276 A20 1.89250 -0.00011 0.00447 -0.00233 0.00201 1.89451 A21 1.66591 -0.00107 -0.01630 -0.01250 -0.02884 1.63707 A22 1.67881 -0.00071 0.03286 0.00308 0.03723 1.71604 A23 2.39497 -0.00006 -0.01129 0.00734 -0.00744 2.38753 A24 1.91854 -0.00054 0.00826 -0.01267 -0.00501 1.91354 A25 1.91617 0.00103 -0.00615 0.00658 0.00198 1.91815 A26 1.85404 0.00095 0.00020 0.00224 0.00196 1.85600 A27 2.01923 0.00112 -0.00605 0.00814 0.00121 2.02044 A28 2.18169 -0.00068 0.01483 -0.00630 0.00799 2.18968 A29 2.07850 -0.00040 -0.00391 -0.00110 -0.00602 2.07248 A30 1.42442 -0.00016 -0.02326 -0.00172 -0.02773 1.39669 A31 1.76379 0.00066 0.06670 0.01173 0.07859 1.84238 A32 1.52508 -0.00041 -0.04756 -0.00827 -0.05448 1.47060 A33 2.12737 -0.00010 0.00417 -0.00347 0.00184 2.12920 A34 2.12292 -0.00016 -0.00774 0.00191 -0.00833 2.11459 A35 2.03287 0.00026 0.00354 0.00157 0.00645 2.03931 A36 1.58311 0.00041 0.04144 0.00547 0.04467 1.62778 D1 -0.57106 0.00054 -0.01919 -0.00056 -0.01905 -0.59011 D2 2.67147 0.00003 -0.06518 -0.01197 -0.07607 2.59540 D3 -2.60585 -0.00084 -0.01916 0.00044 -0.01796 -2.62381 D4 0.63668 -0.00135 -0.06515 -0.01096 -0.07497 0.56170 D5 1.55293 0.00030 -0.00265 -0.01394 -0.01686 1.53608 D6 -1.48772 -0.00021 -0.04864 -0.02535 -0.07388 -1.56159 D7 1.15455 -0.00084 0.00931 -0.00387 0.00745 1.16200 D8 -1.88610 -0.00135 -0.03668 -0.01528 -0.04957 -1.93567 D9 1.18340 0.00116 0.04464 0.04292 0.08960 1.27300 D10 -2.96513 0.00067 0.06430 0.02327 0.08842 -2.87671 D11 -2.95958 0.00045 0.06213 0.02216 0.08514 -2.87444 D12 -0.82493 -0.00004 0.08179 0.00251 0.08396 -0.74096 D13 3.06556 0.00036 0.04632 0.00489 0.05100 3.11656 D14 -0.06972 0.00026 0.05648 0.00382 0.06098 -0.00874 D15 1.36853 -0.00036 -0.01640 -0.00926 -0.02442 1.34412 D16 0.02778 -0.00020 -0.00094 -0.00704 -0.00773 0.02006 D17 -3.10750 -0.00029 0.00922 -0.00811 0.00225 -3.10524 D18 -1.66924 -0.00092 -0.06366 -0.02119 -0.08314 -1.75238 D19 1.22512 -0.00048 -0.06952 -0.01315 -0.08337 1.14175 D20 -1.91050 -0.00057 -0.05989 -0.01414 -0.07389 -1.98439 D21 -0.15145 0.00001 -0.01109 -0.00487 -0.01493 -0.16638 D22 -1.69726 -0.00018 0.05161 0.01438 0.06546 -1.63180 D23 2.46973 0.00030 0.05105 0.02136 0.07199 2.54172 D24 0.43558 0.00001 0.05039 0.02119 0.07399 0.50957 D25 -1.70425 0.00007 0.04754 0.01740 0.06473 -1.63951 D26 2.46681 0.00023 0.04987 0.02182 0.07151 2.53832 D27 0.43398 0.00001 0.05066 0.02129 0.07448 0.50846 D28 1.56753 0.00021 -0.00125 -0.01679 -0.01824 1.54929 D29 -1.47965 -0.00022 -0.04943 -0.02601 -0.07530 -1.55495 D30 1.16857 -0.00080 0.01134 -0.00610 0.00724 1.17582 D31 -1.87861 -0.00123 -0.03683 -0.01532 -0.04981 -1.92842 D32 -0.55256 0.00046 -0.01907 -0.00273 -0.02106 -0.57362 D33 2.68344 0.00003 -0.06724 -0.01195 -0.07812 2.60532 D34 -2.58603 -0.00099 -0.02056 -0.00191 -0.02167 -2.60770 D35 0.64997 -0.00142 -0.06873 -0.01113 -0.07872 0.57125 D36 1.36342 -0.00042 -0.01507 -0.00989 -0.02392 1.33950 D37 3.07125 0.00028 0.04908 0.00312 0.05193 3.12317 D38 -0.06178 0.00013 0.05508 0.00159 0.05746 -0.00432 D39 -1.68081 -0.00094 -0.06466 -0.01984 -0.08292 -1.76372 D40 0.02702 -0.00024 -0.00051 -0.00683 -0.00707 0.01995 D41 -3.10601 -0.00039 0.00549 -0.00837 -0.00154 -3.10754 D42 -0.15153 0.00001 -0.01121 -0.00487 -0.01496 -0.16649 D43 1.21824 -0.00041 -0.06794 -0.01252 -0.08135 1.13690 D44 -1.91523 -0.00055 -0.06226 -0.01395 -0.07607 -1.99130 Item Value Threshold Converged? Maximum Force 0.006310 0.000450 NO RMS Force 0.001237 0.000300 NO Maximum Displacement 0.253835 0.001800 NO RMS Displacement 0.072755 0.001200 NO Predicted change in Energy=-1.063909D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.462653 -0.492795 0.013078 2 6 0 -0.534767 0.563964 -0.375249 3 1 0 1.469707 -0.172570 -0.273292 4 1 0 0.262549 -1.416233 -0.544116 5 1 0 -0.184499 1.593087 -0.312575 6 6 0 -1.797257 0.337489 -0.734117 7 1 0 -2.480853 1.141870 -0.983001 8 1 0 -2.192757 -0.674302 -0.775282 9 6 0 0.457562 -0.823502 1.536131 10 6 0 -0.743352 -1.609896 1.976601 11 1 0 1.369442 -1.380059 1.774631 12 1 0 0.514346 0.116552 2.097175 13 1 0 -0.648160 -2.693106 1.915890 14 6 0 -1.899322 -1.090505 2.385959 15 1 0 -2.738334 -1.713372 2.676532 16 1 0 -2.047879 -0.014183 2.431269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504123 0.000000 3 H 1.094856 2.137942 0.000000 4 H 1.096925 2.141357 1.754215 0.000000 5 H 2.208112 1.088904 2.419811 3.051143 0.000000 6 C 2.520886 1.331900 3.338499 2.711908 2.086915 7 H 3.511201 2.119100 4.223549 3.776608 2.434401 8 H 2.775907 2.107666 3.730599 2.575350 3.064025 9 C 1.558551 2.561864 2.173053 2.171816 3.109639 10 C 2.560818 3.209420 3.467788 2.720911 3.976399 11 H 2.170846 3.468028 2.379510 2.569651 3.951045 12 H 2.171966 2.722811 2.572046 3.064188 2.911260 13 H 3.113835 3.983802 3.953603 2.917434 4.853090 14 C 3.400992 3.496218 4.389143 3.655834 4.174250 15 H 4.339368 4.399470 5.364992 4.412048 5.137072 16 H 3.518450 3.240417 4.439949 4.019544 3.685672 6 7 8 9 10 6 C 0.000000 7 H 1.084562 0.000000 8 H 1.087122 1.850574 0.000000 9 C 3.403840 4.340851 3.519812 0.000000 10 C 3.500145 4.398905 3.247918 1.501541 0.000000 11 H 4.389962 5.365578 4.437275 1.094607 2.134834 12 H 3.661767 4.417010 4.025527 1.096219 2.139384 13 H 4.186581 5.144839 3.701858 2.205053 1.089077 14 C 3.432849 4.083082 3.201995 2.519603 1.331768 15 H 4.089521 4.648751 3.645866 3.508011 2.116734 16 H 3.194707 3.630587 3.276998 2.780918 2.110643 11 12 13 14 15 11 H 0.000000 12 H 1.753587 0.000000 13 H 2.411383 3.046056 0.000000 14 C 3.338021 2.714069 2.086791 0.000000 15 H 4.218809 3.776798 2.430490 1.084592 0.000000 16 H 3.738298 2.587220 3.066179 1.087470 1.850440 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729143 -1.144046 0.268640 2 6 0 -1.577323 -0.036762 -0.294298 3 1 0 -1.185982 -2.112063 0.038533 4 1 0 -0.698255 -1.069856 1.362616 5 1 0 -2.088855 -0.259352 -1.229445 6 6 0 -1.704296 1.180298 0.231629 7 1 0 -2.313779 1.949225 -0.230492 8 1 0 -1.181865 1.450382 1.145935 9 6 0 0.733927 -1.141573 -0.268487 10 6 0 1.578153 -0.033350 0.291646 11 1 0 1.192406 -2.107576 -0.034396 12 1 0 0.703702 -1.071434 -1.362042 13 1 0 2.100695 -0.259312 1.220075 14 6 0 1.697381 1.186230 -0.229906 15 1 0 2.311898 1.951250 0.232102 16 1 0 1.167842 1.463953 -1.138229 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9113548 2.7640790 1.9693582 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.1425808390 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.62D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair\chair_ts_opt_hf_321g_reopt_631g_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000088 0.001428 0.000115 Ang= -0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.607165909 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001627107 -0.004843088 -0.001373202 2 6 0.001596022 0.001852911 0.001058608 3 1 0.001557661 0.000943234 0.000306515 4 1 -0.000252855 -0.000559896 -0.000094279 5 1 0.000571189 0.001734863 0.000287952 6 6 -0.000657419 -0.003244651 -0.000619089 7 1 -0.000893639 0.001351762 -0.000085078 8 1 -0.000814628 0.000173925 -0.001794361 9 6 0.000960800 0.005478824 0.000486690 10 6 0.000434593 -0.002806814 -0.000527960 11 1 0.001446886 -0.001274517 -0.000163662 12 1 -0.000071211 0.001041338 0.000251382 13 1 -0.000114474 -0.001715396 -0.000336713 14 6 -0.000376068 0.003072426 0.000828531 15 1 -0.001365781 -0.000968123 0.000054130 16 1 -0.000393970 -0.000236795 0.001720535 ------------------------------------------------------------------- Cartesian Forces: Max 0.005478824 RMS 0.001606818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003008339 RMS 0.000768965 Search for a local minimum. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 DE= -1.40D-03 DEPred=-1.06D-03 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 6.16D-01 DXNew= 2.9987D+00 1.8467D+00 Trust test= 1.32D+00 RLast= 6.16D-01 DXMaxT set to 1.85D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00359 0.02240 0.02243 0.02306 0.02582 Eigenvalues --- 0.02681 0.03372 0.04288 0.04361 0.05198 Eigenvalues --- 0.05574 0.06450 0.06658 0.08468 0.09322 Eigenvalues --- 0.09667 0.10063 0.10905 0.11886 0.11913 Eigenvalues --- 0.12063 0.13484 0.13925 0.15513 0.15975 Eigenvalues --- 0.16145 0.16373 0.18758 0.27093 0.34448 Eigenvalues --- 0.34631 0.36529 0.36554 0.36928 0.36948 Eigenvalues --- 0.36949 0.37940 0.39985 0.42321 0.42742 Eigenvalues --- 0.47608 0.49282 RFO step: Lambda=-3.09246466D-04 EMin= 3.59312689D-03 Quartic linear search produced a step of 0.34894. Iteration 1 RMS(Cart)= 0.03475130 RMS(Int)= 0.00061663 Iteration 2 RMS(Cart)= 0.00048330 RMS(Int)= 0.00050254 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00050254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84238 0.00142 -0.00205 0.00385 0.00218 2.84456 R2 2.06898 0.00163 0.00022 0.00335 0.00357 2.07254 R3 2.07289 0.00011 0.00695 -0.00201 0.00536 2.07825 R4 2.94524 -0.00035 -0.00115 -0.00088 -0.00274 2.94249 R5 4.10442 0.00048 0.00065 0.00661 0.00724 4.11167 R6 2.05773 0.00184 0.00152 0.00197 0.00348 2.06121 R7 2.51693 0.00265 -0.00100 0.00530 0.00402 2.52094 R8 4.10414 0.00034 0.00248 0.00641 0.00888 4.11302 R9 2.04953 0.00159 0.00010 0.00268 0.00278 2.05231 R10 2.05436 0.00001 0.00008 -0.00007 -0.00027 2.05410 R11 6.03712 0.00083 0.10989 0.04061 0.15055 6.18767 R12 6.05089 0.00088 0.10710 0.04045 0.14763 6.19852 R13 2.83750 0.00301 -0.00361 0.00678 0.00355 2.84105 R14 2.06851 0.00182 0.00033 0.00367 0.00400 2.07251 R15 2.07155 0.00042 0.00681 -0.00134 0.00591 2.07746 R16 2.05806 0.00172 0.00140 0.00188 0.00328 2.06134 R17 2.51668 0.00280 -0.00098 0.00583 0.00456 2.52124 R18 2.04958 0.00163 0.00011 0.00260 0.00271 2.05230 R19 2.05502 -0.00027 0.00037 -0.00035 -0.00028 2.05474 A1 1.91445 -0.00020 -0.00276 -0.00300 -0.00584 1.90861 A2 1.91702 0.00039 0.00011 0.00331 0.00415 1.92117 A3 1.98145 -0.00053 0.00146 -0.00402 -0.00334 1.97811 A4 1.63725 -0.00080 -0.01076 -0.00950 -0.02040 1.61685 A5 1.85579 0.00039 0.00096 0.00256 0.00325 1.85905 A6 1.89723 -0.00039 0.00138 -0.00455 -0.00303 1.89420 A7 1.71836 -0.00032 0.01281 0.00226 0.01551 1.73387 A8 2.38610 0.00033 -0.00093 0.00236 0.00016 2.38625 A9 2.02176 0.00026 -0.00039 -0.00014 -0.00079 2.02097 A10 2.18789 -0.00062 0.00303 -0.00278 0.00018 2.18807 A11 2.07273 0.00036 -0.00142 0.00283 0.00112 2.07385 A12 2.13314 -0.00054 0.00078 -0.00303 -0.00188 2.13125 A13 2.10983 0.00076 -0.00343 0.00522 0.00096 2.11079 A14 1.39602 0.00032 -0.00981 0.00250 -0.00850 1.38752 A15 2.04011 -0.00022 0.00262 -0.00217 0.00088 2.04099 A16 1.83337 -0.00033 0.02735 0.00105 0.02856 1.86193 A17 1.47719 0.00038 -0.02035 -0.00142 -0.02115 1.45603 A18 1.62107 -0.00047 0.01696 -0.00117 0.01489 1.63596 A19 1.98276 -0.00068 0.00197 -0.00423 -0.00308 1.97968 A20 1.89451 -0.00026 0.00070 -0.00337 -0.00251 1.89200 A21 1.63707 -0.00085 -0.01006 -0.00909 -0.01928 1.61779 A22 1.71604 -0.00019 0.01299 0.00304 0.01648 1.73252 A23 2.38753 0.00021 -0.00260 0.00197 -0.00189 2.38564 A24 1.91354 -0.00013 -0.00175 -0.00311 -0.00493 1.90861 A25 1.91815 0.00041 0.00069 0.00247 0.00392 1.92207 A26 1.85600 0.00038 0.00068 0.00279 0.00320 1.85920 A27 2.02044 0.00054 0.00042 0.00020 0.00036 2.02080 A28 2.18968 -0.00075 0.00279 -0.00263 0.00011 2.18980 A29 2.07248 0.00022 -0.00210 0.00230 -0.00009 2.07239 A30 1.39669 0.00021 -0.00968 0.00279 -0.00809 1.38860 A31 1.84238 -0.00035 0.02742 -0.00018 0.02742 1.86980 A32 1.47060 0.00039 -0.01901 -0.00131 -0.01974 1.45085 A33 2.12920 -0.00016 0.00064 -0.00113 -0.00012 2.12909 A34 2.11459 0.00040 -0.00291 0.00283 -0.00082 2.11377 A35 2.03931 -0.00024 0.00225 -0.00170 0.00092 2.04023 A36 1.62778 -0.00039 0.01559 -0.00120 0.01347 1.64125 D1 -0.59011 0.00040 -0.00665 -0.00378 -0.01015 -0.60026 D2 2.59540 0.00030 -0.02654 -0.00154 -0.02757 2.56783 D3 -2.62381 -0.00018 -0.00627 -0.00706 -0.01308 -2.63689 D4 0.56170 -0.00028 -0.02616 -0.00482 -0.03050 0.53120 D5 1.53608 -0.00061 -0.00588 -0.01463 -0.02056 1.51552 D6 -1.56159 -0.00071 -0.02578 -0.01239 -0.03798 -1.59957 D7 1.16200 -0.00026 0.00260 -0.00533 -0.00188 1.16012 D8 -1.93567 -0.00036 -0.01730 -0.00310 -0.01931 -1.95498 D9 1.27300 0.00126 0.03126 0.02677 0.05875 1.33175 D10 -2.87671 0.00044 0.03085 0.01748 0.04860 -2.82811 D11 -2.87444 0.00036 0.02971 0.01689 0.04687 -2.82757 D12 -0.74096 -0.00046 0.02930 0.00759 0.03671 -0.70425 D13 3.11656 0.00004 0.01779 -0.00417 0.01344 3.13000 D14 -0.00874 -0.00023 0.02128 -0.00538 0.01625 0.00751 D15 1.34412 0.00020 -0.00852 -0.00709 -0.01528 1.32884 D16 0.02006 -0.00006 -0.00270 -0.00180 -0.00442 0.01564 D17 -3.10524 -0.00033 0.00079 -0.00301 -0.00161 -3.10685 D18 -1.75238 0.00010 -0.02901 -0.00472 -0.03314 -1.78552 D19 1.14175 0.00039 -0.02909 -0.00324 -0.03283 1.10892 D20 -1.98439 0.00014 -0.02578 -0.00437 -0.03013 -2.01452 D21 -0.16638 -0.00005 -0.00521 -0.00397 -0.00859 -0.17497 D22 -1.63180 -0.00031 0.02284 0.01177 0.03446 -1.59734 D23 2.54172 0.00016 0.02512 0.01444 0.03950 2.58122 D24 0.50957 0.00031 0.02582 0.01702 0.04351 0.55309 D25 -1.63951 0.00004 0.02259 0.01435 0.03685 -1.60266 D26 2.53832 0.00015 0.02495 0.01490 0.03986 2.57817 D27 0.50846 0.00030 0.02599 0.01701 0.04370 0.55216 D28 1.54929 -0.00061 -0.00637 -0.01625 -0.02265 1.52664 D29 -1.55495 -0.00061 -0.02627 -0.01179 -0.03788 -1.59283 D30 1.17582 -0.00025 0.00253 -0.00726 -0.00391 1.17191 D31 -1.92842 -0.00025 -0.01738 -0.00280 -0.01914 -1.94756 D32 -0.57362 0.00029 -0.00735 -0.00670 -0.01375 -0.58738 D33 2.60532 0.00029 -0.02726 -0.00224 -0.02899 2.57634 D34 -2.60770 -0.00034 -0.00756 -0.00970 -0.01701 -2.62471 D35 0.57125 -0.00034 -0.02747 -0.00524 -0.03224 0.53900 D36 1.33950 0.00015 -0.00835 -0.00743 -0.01551 1.32399 D37 3.12317 -0.00013 0.01812 -0.00592 0.01199 3.13517 D38 -0.00432 -0.00033 0.02005 -0.00679 0.01360 0.00927 D39 -1.76372 0.00015 -0.02893 -0.00281 -0.03117 -1.79489 D40 0.01995 -0.00013 -0.00247 -0.00129 -0.00366 0.01629 D41 -3.10754 -0.00033 -0.00054 -0.00216 -0.00206 -3.10960 D42 -0.16649 -0.00007 -0.00522 -0.00399 -0.00859 -0.17508 D43 1.13690 0.00033 -0.02838 -0.00226 -0.03111 1.10578 D44 -1.99130 0.00014 -0.02654 -0.00309 -0.02958 -2.02088 Item Value Threshold Converged? Maximum Force 0.003008 0.000450 NO RMS Force 0.000769 0.000300 NO Maximum Displacement 0.100824 0.001800 NO RMS Displacement 0.034840 0.001200 NO Predicted change in Energy=-2.337031D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.447091 -0.506768 0.010759 2 6 0 -0.525789 0.571033 -0.386353 3 1 0 1.460258 -0.208956 -0.285293 4 1 0 0.223134 -1.436333 -0.532595 5 1 0 -0.151515 1.593803 -0.326425 6 6 0 -1.788122 0.369442 -0.767796 7 1 0 -2.448831 1.189364 -1.033620 8 1 0 -2.206303 -0.633052 -0.808535 9 6 0 0.445959 -0.806281 1.538781 10 6 0 -0.736054 -1.619730 1.987568 11 1 0 1.370661 -1.340953 1.787496 12 1 0 0.478987 0.146695 2.085867 13 1 0 -0.617413 -2.702387 1.927128 14 6 0 -1.897205 -1.124764 2.419753 15 1 0 -2.718054 -1.766726 2.725610 16 1 0 -2.067723 -0.051948 2.467290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505274 0.000000 3 H 1.096743 2.136113 0.000000 4 H 1.099764 2.147508 1.760138 0.000000 5 H 2.210072 1.090747 2.418563 3.060161 0.000000 6 C 2.523900 1.334025 3.334566 2.713170 2.091016 7 H 3.514820 2.121174 4.218563 3.779511 2.437490 8 H 2.779873 2.110021 3.727910 2.573630 3.068137 9 C 1.557100 2.558795 2.170909 2.176514 3.097801 10 C 2.558572 3.237153 3.461209 2.702758 4.002879 11 H 2.169249 3.460901 2.363451 2.590123 3.924089 12 H 2.175800 2.702130 2.590710 3.070469 2.882847 13 H 3.102641 4.009473 3.927941 2.891306 4.873685 14 C 3.417732 3.553976 4.407781 3.648187 4.240228 15 H 4.356151 4.467154 5.380564 4.401778 5.214901 16 H 3.544812 3.302869 4.477501 4.020430 3.766323 6 7 8 9 10 6 C 0.000000 7 H 1.086035 0.000000 8 H 1.086981 1.852210 0.000000 9 C 3.419611 4.356565 3.546040 0.000000 10 C 3.557482 4.466787 3.309586 1.503418 0.000000 11 H 4.408274 5.380494 4.476067 1.096725 2.134477 12 H 3.651409 4.403462 4.024469 1.099344 2.146216 13 H 4.250800 5.221671 3.780287 2.208346 1.090814 14 C 3.522076 4.193479 3.280117 2.523482 1.334183 15 H 4.199032 4.789860 3.746637 3.513118 2.120055 16 H 3.274374 3.733961 3.329852 2.783837 2.112205 11 12 13 14 15 11 H 0.000000 12 H 1.759887 0.000000 13 H 2.413594 3.056887 0.000000 14 C 3.335480 2.715580 2.090321 0.000000 15 H 4.216506 3.780413 2.434282 1.086028 0.000000 16 H 3.734452 2.582765 3.069202 1.087322 1.852059 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723664 -1.129750 0.283845 2 6 0 -1.591209 -0.044040 -0.294471 3 1 0 -1.177756 -2.106498 0.077420 4 1 0 -0.676043 -1.032133 1.378232 5 1 0 -2.103450 -0.291103 -1.225222 6 6 0 -1.749418 1.175492 0.222573 7 1 0 -2.382299 1.923495 -0.245856 8 1 0 -1.229849 1.469025 1.131096 9 6 0 0.726440 -1.128388 -0.283391 10 6 0 1.592362 -0.042438 0.292071 11 1 0 1.180796 -2.104503 -0.074665 12 1 0 0.677966 -1.033612 -1.377569 13 1 0 2.114212 -0.291787 1.216935 14 6 0 1.744618 1.179722 -0.220945 15 1 0 2.382211 1.924457 0.246284 16 1 0 1.219438 1.479068 -1.124742 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9687382 2.6805431 1.9373178 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3803225640 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.63D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair\chair_ts_opt_hf_321g_reopt_631g_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000065 0.000300 0.000330 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.607500453 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000787807 -0.003673129 -0.001889390 2 6 -0.000273838 0.001132142 -0.000768930 3 1 0.000527592 0.000286415 0.000095231 4 1 0.000135340 0.001182285 0.000898672 5 1 0.000059360 0.000514097 0.000447068 6 6 0.000996395 -0.001617561 0.000530561 7 1 -0.000395360 0.000527029 0.000355076 8 1 -0.000673543 -0.000012284 -0.001928705 9 6 0.001276478 0.004084522 0.001220416 10 6 -0.001278011 -0.001520669 0.001283688 11 1 0.000433811 -0.000377401 0.000063538 12 1 -0.000182309 -0.000942269 -0.000750394 13 1 -0.000149314 -0.000473807 -0.000531465 14 6 0.001288157 0.001325905 -0.000424691 15 1 -0.000637862 -0.000376517 -0.000429807 16 1 -0.000339088 -0.000058759 0.001829130 ------------------------------------------------------------------- Cartesian Forces: Max 0.004084522 RMS 0.001180174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001949012 RMS 0.000447405 Search for a local minimum. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 DE= -3.35D-04 DEPred=-2.34D-04 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 2.90D-01 DXNew= 3.1057D+00 8.7088D-01 Trust test= 1.43D+00 RLast= 2.90D-01 DXMaxT set to 1.85D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00259 0.02237 0.02247 0.02304 0.02470 Eigenvalues --- 0.02673 0.03379 0.04231 0.04287 0.05044 Eigenvalues --- 0.05448 0.06208 0.06593 0.08477 0.09330 Eigenvalues --- 0.09720 0.10068 0.10854 0.11808 0.11870 Eigenvalues --- 0.11964 0.13457 0.13887 0.14896 0.15994 Eigenvalues --- 0.16136 0.16325 0.18765 0.27122 0.34549 Eigenvalues --- 0.34688 0.35860 0.36542 0.36911 0.36948 Eigenvalues --- 0.36949 0.38216 0.38784 0.42679 0.42944 Eigenvalues --- 0.47567 0.52498 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-5.31549849D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.58326 -0.58326 Iteration 1 RMS(Cart)= 0.02560782 RMS(Int)= 0.00034885 Iteration 2 RMS(Cart)= 0.00030143 RMS(Int)= 0.00026090 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00026090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84456 0.00086 0.00127 0.00193 0.00334 2.84789 R2 2.07254 0.00054 0.00208 0.00068 0.00276 2.07530 R3 2.07825 -0.00156 0.00313 -0.00350 -0.00019 2.07806 R4 2.94249 0.00054 -0.00160 0.00368 0.00164 2.94413 R5 4.11167 0.00019 0.00422 0.00587 0.01011 4.12177 R6 2.06121 0.00053 0.00203 0.00025 0.00229 2.06350 R7 2.52094 -0.00003 0.00234 -0.00273 -0.00053 2.52042 R8 4.11302 0.00006 0.00518 0.00512 0.01031 4.12332 R9 2.05231 0.00055 0.00162 0.00060 0.00222 2.05453 R10 2.05410 0.00003 -0.00016 0.00003 -0.00021 2.05388 R11 6.18767 0.00060 0.08781 0.02718 0.11503 6.30270 R12 6.19852 0.00066 0.08611 0.02755 0.11374 6.31226 R13 2.84105 0.00195 0.00207 0.00387 0.00607 2.84712 R14 2.07251 0.00056 0.00233 0.00059 0.00292 2.07543 R15 2.07746 -0.00139 0.00344 -0.00300 0.00064 2.07809 R16 2.06134 0.00048 0.00191 0.00020 0.00211 2.06345 R17 2.52124 -0.00014 0.00266 -0.00314 -0.00061 2.52063 R18 2.05230 0.00058 0.00158 0.00063 0.00221 2.05450 R19 2.05474 -0.00020 -0.00016 -0.00034 -0.00061 2.05413 A1 1.90861 0.00006 -0.00341 -0.00134 -0.00475 1.90386 A2 1.92117 0.00010 0.00242 0.00210 0.00492 1.92609 A3 1.97811 -0.00050 -0.00195 -0.00310 -0.00573 1.97239 A4 1.61685 -0.00026 -0.01190 -0.00531 -0.01733 1.59952 A5 1.85905 0.00010 0.00190 0.00167 0.00341 1.86246 A6 1.89420 -0.00025 -0.00177 -0.00225 -0.00388 1.89033 A7 1.73387 -0.00004 0.00904 0.00208 0.01130 1.74517 A8 2.38625 0.00002 0.00009 -0.00017 -0.00068 2.38557 A9 2.02097 0.00011 -0.00046 -0.00008 -0.00058 2.02039 A10 2.18807 -0.00027 0.00011 -0.00044 -0.00030 2.18777 A11 2.07385 0.00016 0.00065 0.00032 0.00091 2.07476 A12 2.13125 -0.00038 -0.00110 -0.00216 -0.00312 2.12813 A13 2.11079 0.00066 0.00056 0.00342 0.00374 2.11453 A14 1.38752 0.00022 -0.00496 0.00198 -0.00361 1.38391 A15 2.04099 -0.00028 0.00051 -0.00124 -0.00062 2.04037 A16 1.86193 -0.00045 0.01666 -0.00443 0.01238 1.87432 A17 1.45603 0.00059 -0.01234 0.00434 -0.00769 1.44834 A18 1.63596 -0.00067 0.00868 -0.00555 0.00269 1.63864 A19 1.97968 -0.00062 -0.00179 -0.00345 -0.00593 1.97375 A20 1.89200 -0.00011 -0.00147 -0.00123 -0.00254 1.88946 A21 1.61779 -0.00032 -0.01125 -0.00541 -0.01679 1.60100 A22 1.73252 0.00007 0.00961 0.00270 0.01248 1.74500 A23 2.38564 -0.00002 -0.00110 0.00012 -0.00158 2.38406 A24 1.90861 0.00004 -0.00288 -0.00165 -0.00450 1.90410 A25 1.92207 0.00009 0.00229 0.00155 0.00426 1.92634 A26 1.85920 0.00011 0.00187 0.00161 0.00331 1.86251 A27 2.02080 0.00019 0.00021 -0.00001 0.00014 2.02094 A28 2.18980 -0.00038 0.00007 -0.00105 -0.00092 2.18888 A29 2.07239 0.00018 -0.00005 0.00087 0.00074 2.07313 A30 1.38860 0.00020 -0.00472 0.00262 -0.00276 1.38584 A31 1.86980 -0.00052 0.01599 -0.00592 0.01024 1.88003 A32 1.45085 0.00059 -0.01152 0.00420 -0.00703 1.44382 A33 2.12909 -0.00021 -0.00007 -0.00135 -0.00129 2.12779 A34 2.11377 0.00049 -0.00048 0.00225 0.00157 2.11535 A35 2.04023 -0.00027 0.00054 -0.00089 -0.00029 2.03994 A36 1.64125 -0.00059 0.00785 -0.00530 0.00212 1.64336 D1 -0.60026 0.00000 -0.00592 -0.00872 -0.01452 -0.61478 D2 2.56783 0.00010 -0.01608 0.00023 -0.01556 2.55227 D3 -2.63689 -0.00022 -0.00763 -0.01116 -0.01870 -2.65559 D4 0.53120 -0.00012 -0.01779 -0.00221 -0.01974 0.51146 D5 1.51552 -0.00062 -0.01199 -0.01464 -0.02661 1.48891 D6 -1.59957 -0.00052 -0.02215 -0.00569 -0.02765 -1.62722 D7 1.16012 -0.00013 -0.00110 -0.00861 -0.00928 1.15084 D8 -1.95498 -0.00002 -0.01126 0.00034 -0.01032 -1.96530 D9 1.33175 0.00053 0.03427 0.01483 0.04938 1.38113 D10 -2.82811 0.00010 0.02834 0.00959 0.03802 -2.79009 D11 -2.82757 0.00010 0.02734 0.00947 0.03691 -2.79066 D12 -0.70425 -0.00033 0.02141 0.00423 0.02556 -0.67870 D13 3.13000 -0.00020 0.00784 -0.00908 -0.00138 3.12862 D14 0.00751 -0.00045 0.00948 -0.01055 -0.00085 0.00666 D15 1.32884 0.00019 -0.00891 -0.00513 -0.01396 1.31488 D16 0.01564 -0.00009 -0.00258 0.00013 -0.00242 0.01321 D17 -3.10685 -0.00035 -0.00094 -0.00135 -0.00190 -3.10875 D18 -1.78552 0.00029 -0.01933 0.00407 -0.01501 -1.80053 D19 1.10892 0.00042 -0.01915 0.00283 -0.01663 1.09230 D20 -2.01452 0.00019 -0.01757 0.00144 -0.01610 -2.03062 D21 -0.17497 -0.00004 -0.00501 -0.00140 -0.00602 -0.18098 D22 -1.59734 -0.00020 0.02010 0.00593 0.02602 -1.57133 D23 2.58122 0.00012 0.02304 0.00755 0.03063 2.61184 D24 0.55309 0.00026 0.02538 0.00772 0.03324 0.58632 D25 -1.60266 -0.00003 0.02149 0.00727 0.02876 -1.57391 D26 2.57817 0.00012 0.02325 0.00783 0.03114 2.60931 D27 0.55216 0.00025 0.02549 0.00767 0.03331 0.58547 D28 1.52664 -0.00061 -0.01321 -0.01621 -0.02940 1.49724 D29 -1.59283 -0.00046 -0.02210 -0.00562 -0.02753 -1.62036 D30 1.17191 -0.00013 -0.00228 -0.01044 -0.01233 1.15958 D31 -1.94756 0.00003 -0.01117 0.00015 -0.01046 -1.95802 D32 -0.58738 -0.00009 -0.00802 -0.01114 -0.01904 -0.60641 D33 2.57634 0.00006 -0.01691 -0.00056 -0.01717 2.55917 D34 -2.62471 -0.00030 -0.00992 -0.01302 -0.02286 -2.64757 D35 0.53900 -0.00015 -0.01881 -0.00243 -0.02099 0.51801 D36 1.32399 0.00019 -0.00905 -0.00501 -0.01400 1.30999 D37 3.13517 -0.00029 0.00700 -0.01039 -0.00353 3.13164 D38 0.00927 -0.00049 0.00793 -0.01111 -0.00299 0.00628 D39 -1.79489 0.00035 -0.01818 0.00587 -0.01207 -1.80696 D40 0.01629 -0.00013 -0.00213 0.00050 -0.00161 0.01469 D41 -3.10960 -0.00033 -0.00120 -0.00022 -0.00106 -3.11066 D42 -0.17508 -0.00006 -0.00501 -0.00143 -0.00604 -0.18112 D43 1.10578 0.00043 -0.01815 0.00384 -0.01458 1.09120 D44 -2.02088 0.00024 -0.01725 0.00316 -0.01406 -2.03494 Item Value Threshold Converged? Maximum Force 0.001949 0.000450 NO RMS Force 0.000447 0.000300 NO Maximum Displacement 0.074162 0.001800 NO RMS Displacement 0.025666 0.001200 NO Predicted change in Energy=-1.304637D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.434760 -0.521098 0.007559 2 6 0 -0.518925 0.573328 -0.397264 3 1 0 1.452367 -0.240998 -0.295867 4 1 0 0.192718 -1.454379 -0.521271 5 1 0 -0.128106 1.590954 -0.333504 6 6 0 -1.780511 0.391335 -0.789897 7 1 0 -2.424903 1.224612 -1.059028 8 1 0 -2.216699 -0.603030 -0.837452 9 6 0 0.438011 -0.789151 1.542291 10 6 0 -0.729698 -1.624737 1.998569 11 1 0 1.372157 -1.306387 1.799268 12 1 0 0.452034 0.172567 2.075393 13 1 0 -0.595170 -2.706245 1.931039 14 6 0 -1.894170 -1.148875 2.442130 15 1 0 -2.703989 -1.805971 2.749399 16 1 0 -2.080794 -0.079486 2.498269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507039 0.000000 3 H 1.098202 2.135276 0.000000 4 H 1.099663 2.152535 1.763467 0.000000 5 H 2.212218 1.091956 2.419785 3.067937 0.000000 6 C 2.525054 1.333747 3.330978 2.715226 2.092325 7 H 3.516076 2.120107 4.214695 3.783928 2.436364 8 H 2.784060 2.111875 3.726450 2.574889 3.070790 9 C 1.557968 2.556159 2.169842 2.181968 3.082855 10 C 2.556971 3.258209 3.455515 2.688767 4.017604 11 H 2.169242 3.454602 2.351825 2.607275 3.897960 12 H 2.181148 2.686523 2.606641 3.075201 2.855025 13 H 3.087944 4.022736 3.902431 2.863872 4.879777 14 C 3.427120 3.594362 4.418165 3.637331 4.281330 15 H 4.361231 4.509662 5.384987 4.383128 5.261042 16 H 3.567446 3.354058 4.507384 4.022040 3.823911 6 7 8 9 10 6 C 0.000000 7 H 1.087209 0.000000 8 H 1.086868 1.852760 0.000000 9 C 3.428482 4.361007 3.570056 0.000000 10 C 3.597818 4.510145 3.361260 1.506632 0.000000 11 H 4.418750 5.384559 4.508535 1.098271 2.135149 12 H 3.638956 4.382712 4.025960 1.099681 2.152370 13 H 4.289933 5.266883 3.836328 2.212202 1.091933 14 C 3.582061 4.263006 3.340303 2.525506 1.333861 15 H 4.267034 4.875084 3.814449 3.516134 2.120004 16 H 3.335247 3.804398 3.379289 2.786019 2.112572 11 12 13 14 15 11 H 0.000000 12 H 1.763569 0.000000 13 H 2.418128 3.066763 0.000000 14 C 3.332713 2.717606 2.091415 0.000000 15 H 4.215127 3.785417 2.434609 1.087197 0.000000 16 H 3.730517 2.580228 3.070617 1.087001 1.852617 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718848 -1.118572 0.298830 2 6 0 -1.601994 -0.049979 -0.292210 3 1 0 -1.170138 -2.101937 0.110742 4 1 0 -0.656669 -1.002804 1.390613 5 1 0 -2.108624 -0.314100 -1.222766 6 6 0 -1.779994 1.171112 0.213888 7 1 0 -2.423049 1.904517 -0.266342 8 1 0 -1.270058 1.483432 1.121469 9 6 0 0.720217 -1.118271 -0.298125 10 6 0 1.603715 -0.049118 0.290333 11 1 0 1.171400 -2.101560 -0.108980 12 1 0 0.656684 -1.004217 -1.390028 13 1 0 2.117719 -0.314159 1.216546 14 6 0 1.776575 1.174106 -0.212686 15 1 0 2.422960 1.906036 0.265290 16 1 0 1.261749 1.489129 -1.116726 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0126875 2.6249523 1.9166868 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8955440716 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.62D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair\chair_ts_opt_hf_321g_reopt_631g_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000125 0.000237 0.000189 Ang= 0.04 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.607685619 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000235095 -0.000696749 -0.001200180 2 6 0.000329777 0.000135174 -0.000786195 3 1 -0.000249082 -0.000278762 -0.000140953 4 1 0.000097872 0.001364594 0.001120582 5 1 -0.000216186 -0.000316957 0.000486156 6 6 0.000165781 -0.000396259 0.000394138 7 1 -0.000086158 -0.000166453 0.000455221 8 1 -0.000479949 -0.000180876 -0.001784403 9 6 0.000842136 0.000761481 0.001010809 10 6 -0.000009843 -0.000434298 0.000900440 11 1 -0.000247663 0.000348941 0.000238854 12 1 -0.000275823 -0.001368493 -0.001061127 13 1 -0.000079227 0.000353388 -0.000554559 14 6 0.000364876 0.000506314 -0.000255700 15 1 -0.000096193 0.000162350 -0.000547511 16 1 -0.000295411 0.000206606 0.001724429 ------------------------------------------------------------------- Cartesian Forces: Max 0.001784403 RMS 0.000667459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001500923 RMS 0.000346740 Search for a local minimum. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 DE= -1.85D-04 DEPred=-1.30D-04 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 2.18D-01 DXNew= 3.1057D+00 6.5496D-01 Trust test= 1.42D+00 RLast= 2.18D-01 DXMaxT set to 1.85D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00214 0.02038 0.02244 0.02308 0.02391 Eigenvalues --- 0.02667 0.03374 0.03996 0.04287 0.04973 Eigenvalues --- 0.05471 0.06049 0.06603 0.08480 0.09236 Eigenvalues --- 0.09748 0.10179 0.10857 0.11706 0.11731 Eigenvalues --- 0.12047 0.13428 0.13812 0.14707 0.15996 Eigenvalues --- 0.16181 0.16401 0.18694 0.27152 0.34687 Eigenvalues --- 0.34927 0.36088 0.36543 0.36908 0.36948 Eigenvalues --- 0.36951 0.38004 0.40283 0.42652 0.43544 Eigenvalues --- 0.47593 0.54663 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-3.27035929D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.80114 -0.93270 0.13156 Iteration 1 RMS(Cart)= 0.01959209 RMS(Int)= 0.00019462 Iteration 2 RMS(Cart)= 0.00019372 RMS(Int)= 0.00010945 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010945 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84789 -0.00007 0.00239 -0.00039 0.00204 2.84993 R2 2.07530 -0.00026 0.00174 -0.00058 0.00116 2.07646 R3 2.07806 -0.00149 -0.00086 -0.00201 -0.00282 2.07525 R4 2.94413 0.00063 0.00167 0.00077 0.00223 2.94636 R5 4.12177 -0.00020 0.00714 -0.00258 0.00459 4.12636 R6 2.06350 -0.00034 0.00137 -0.00055 0.00082 2.06432 R7 2.52042 0.00019 -0.00095 0.00257 0.00157 2.52198 R8 4.12332 -0.00024 0.00709 -0.00285 0.00426 4.12758 R9 2.05453 -0.00019 0.00141 -0.00033 0.00108 2.05561 R10 2.05388 0.00004 -0.00014 0.00004 -0.00012 2.05377 R11 6.30270 0.00050 0.07235 0.02513 0.09751 6.40021 R12 6.31226 0.00053 0.07170 0.02570 0.09743 6.40969 R13 2.84712 0.00017 0.00440 -0.00010 0.00433 2.85145 R14 2.07543 -0.00032 0.00181 -0.00068 0.00114 2.07657 R15 2.07809 -0.00150 -0.00027 -0.00204 -0.00224 2.07585 R16 2.06345 -0.00033 0.00126 -0.00054 0.00073 2.06418 R17 2.52063 0.00014 -0.00109 0.00268 0.00154 2.52217 R18 2.05450 -0.00018 0.00141 -0.00032 0.00109 2.05559 R19 2.05413 -0.00002 -0.00045 0.00003 -0.00045 2.05369 A1 1.90386 0.00023 -0.00303 0.00211 -0.00091 1.90295 A2 1.92609 -0.00014 0.00339 -0.00026 0.00328 1.92937 A3 1.97239 -0.00025 -0.00415 -0.00140 -0.00590 1.96649 A4 1.59952 0.00006 -0.01120 -0.00329 -0.01452 1.58500 A5 1.86246 -0.00004 0.00231 0.00094 0.00317 1.86563 A6 1.89033 -0.00002 -0.00271 0.00022 -0.00242 1.88791 A7 1.74517 0.00020 0.00701 0.00389 0.01096 1.75612 A8 2.38557 -0.00021 -0.00057 -0.00266 -0.00350 2.38207 A9 2.02039 -0.00013 -0.00036 -0.00194 -0.00231 2.01808 A10 2.18777 0.00010 -0.00026 0.00204 0.00180 2.18957 A11 2.07476 0.00003 0.00058 -0.00021 0.00034 2.07510 A12 2.12813 -0.00005 -0.00225 -0.00003 -0.00225 2.12589 A13 2.11453 0.00034 0.00287 0.00163 0.00449 2.11901 A14 1.38391 0.00003 -0.00177 -0.00181 -0.00386 1.38005 A15 2.04037 -0.00029 -0.00062 -0.00160 -0.00224 2.03814 A16 1.87432 -0.00047 0.00616 -0.00280 0.00344 1.87776 A17 1.44834 0.00070 -0.00338 0.00541 0.00214 1.45048 A18 1.63864 -0.00073 0.00019 -0.00591 -0.00586 1.63278 A19 1.97375 -0.00033 -0.00435 -0.00187 -0.00658 1.96717 A20 1.88946 0.00008 -0.00170 0.00092 -0.00071 1.88875 A21 1.60100 0.00000 -0.01091 -0.00367 -0.01466 1.58634 A22 1.74500 0.00025 0.00783 0.00431 0.01220 1.75720 A23 2.38406 -0.00016 -0.00102 -0.00238 -0.00367 2.38038 A24 1.90410 0.00019 -0.00296 0.00201 -0.00094 1.90317 A25 1.92634 -0.00015 0.00290 -0.00044 0.00263 1.92896 A26 1.86251 -0.00003 0.00223 0.00082 0.00298 1.86549 A27 2.02094 -0.00019 0.00007 -0.00212 -0.00208 2.01886 A28 2.18888 0.00002 -0.00075 0.00129 0.00057 2.18944 A29 2.07313 0.00017 0.00061 0.00071 0.00129 2.07441 A30 1.38584 0.00007 -0.00115 -0.00131 -0.00274 1.38311 A31 1.88003 -0.00053 0.00459 -0.00416 0.00053 1.88056 A32 1.44382 0.00069 -0.00304 0.00514 0.00220 1.44602 A33 2.12779 -0.00007 -0.00102 0.00000 -0.00100 2.12680 A34 2.11535 0.00035 0.00137 0.00151 0.00287 2.11822 A35 2.03994 -0.00028 -0.00035 -0.00152 -0.00189 2.03805 A36 1.64336 -0.00071 -0.00007 -0.00563 -0.00585 1.63752 D1 -0.61478 -0.00025 -0.01030 -0.01038 -0.02063 -0.63541 D2 2.55227 -0.00012 -0.00884 -0.00507 -0.01379 2.53848 D3 -2.65559 -0.00026 -0.01326 -0.01262 -0.02584 -2.68142 D4 0.51146 -0.00014 -0.01180 -0.00731 -0.01900 0.49246 D5 1.48891 -0.00027 -0.01861 -0.00954 -0.02812 1.46079 D6 -1.62722 -0.00015 -0.01715 -0.00422 -0.02129 -1.64851 D7 1.15084 0.00001 -0.00719 -0.00722 -0.01425 1.13658 D8 -1.96530 0.00014 -0.00573 -0.00191 -0.00742 -1.97272 D9 1.38113 -0.00018 0.03183 0.00358 0.03549 1.41662 D10 -2.79009 -0.00010 0.02407 0.00555 0.02964 -2.76045 D11 -2.79066 -0.00006 0.02340 0.00550 0.02894 -2.76173 D12 -0.67870 0.00002 0.01564 0.00748 0.02309 -0.65561 D13 3.12862 -0.00018 -0.00287 -0.00382 -0.00675 3.12187 D14 0.00666 -0.00040 -0.00282 -0.00425 -0.00698 -0.00032 D15 1.31488 0.00035 -0.00917 0.00056 -0.00861 1.30627 D16 0.01321 -0.00005 -0.00136 0.00166 0.00033 0.01354 D17 -3.10875 -0.00027 -0.00131 0.00124 0.00009 -3.10866 D18 -1.80053 0.00048 -0.00767 0.00604 -0.00154 -1.80207 D19 1.09230 0.00037 -0.00900 0.00062 -0.00848 1.08381 D20 -2.03062 0.00016 -0.00893 0.00020 -0.00870 -2.03931 D21 -0.18098 -0.00003 -0.00369 -0.00031 -0.00383 -0.18481 D22 -1.57133 0.00002 0.01631 0.00326 0.01958 -1.55175 D23 2.61184 0.00005 0.01934 0.00364 0.02304 2.63489 D24 0.58632 0.00016 0.02090 0.00380 0.02470 0.61102 D25 -1.57391 0.00002 0.01819 0.00339 0.02158 -1.55233 D26 2.60931 0.00006 0.01970 0.00361 0.02335 2.63267 D27 0.58547 0.00015 0.02094 0.00375 0.02468 0.61016 D28 1.49724 -0.00026 -0.02057 -0.01021 -0.03076 1.46649 D29 -1.62036 -0.00013 -0.01707 -0.00429 -0.02127 -1.64163 D30 1.15958 0.00000 -0.00936 -0.00809 -0.01732 1.14226 D31 -1.95802 0.00013 -0.00586 -0.00217 -0.00783 -1.96585 D32 -0.60641 -0.00028 -0.01344 -0.01156 -0.02495 -0.63136 D33 2.55917 -0.00015 -0.00994 -0.00564 -0.01546 2.54371 D34 -2.64757 -0.00027 -0.01607 -0.01349 -0.02953 -2.67710 D35 0.51801 -0.00014 -0.01257 -0.00757 -0.02004 0.49797 D36 1.30999 0.00038 -0.00917 0.00081 -0.00837 1.30162 D37 3.13164 -0.00021 -0.00441 -0.00486 -0.00934 3.12230 D38 0.00628 -0.00038 -0.00418 -0.00404 -0.00816 -0.00188 D39 -1.80696 0.00052 -0.00557 0.00693 0.00144 -1.80552 D40 0.01469 -0.00007 -0.00080 0.00125 0.00046 0.01515 D41 -3.11066 -0.00024 -0.00058 0.00207 0.00164 -3.10902 D42 -0.18112 -0.00003 -0.00371 -0.00031 -0.00385 -0.18498 D43 1.09120 0.00040 -0.00759 0.00108 -0.00661 1.08459 D44 -2.03494 0.00023 -0.00737 0.00185 -0.00549 -2.04043 Item Value Threshold Converged? Maximum Force 0.001501 0.000450 NO RMS Force 0.000347 0.000300 NO Maximum Displacement 0.056168 0.001800 NO RMS Displacement 0.019620 0.001200 NO Predicted change in Energy=-8.198384D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.426787 -0.533291 0.005071 2 6 0 -0.513582 0.572005 -0.405345 3 1 0 1.447294 -0.269074 -0.305011 4 1 0 0.169306 -1.469021 -0.508831 5 1 0 -0.112483 1.585395 -0.331355 6 6 0 -1.775526 0.405636 -0.806486 7 1 0 -2.408472 1.249363 -1.072515 8 1 0 -2.225535 -0.581855 -0.865663 9 6 0 0.433949 -0.775269 1.545310 10 6 0 -0.723665 -1.626070 2.006735 11 1 0 1.375282 -1.276664 1.809915 12 1 0 0.431260 0.192855 2.064366 13 1 0 -0.579273 -2.705762 1.925657 14 6 0 -1.891487 -1.164570 2.459029 15 1 0 -2.694856 -1.832948 2.760889 16 1 0 -2.089917 -0.098293 2.527871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508116 0.000000 3 H 1.098815 2.136004 0.000000 4 H 1.098173 2.154723 1.764842 0.000000 5 H 2.211973 1.092390 2.423356 3.072517 0.000000 6 C 2.527922 1.334577 3.330658 2.717593 2.093632 7 H 3.518201 2.120032 4.214457 3.788442 2.435940 8 H 2.792014 2.115199 3.728516 2.578692 3.073670 9 C 1.559147 2.553041 2.169513 2.184221 3.064832 10 C 2.554284 3.270138 3.449445 2.673974 4.019169 11 H 2.170186 3.448588 2.343786 2.620680 3.871675 12 H 2.183576 2.671321 2.619093 3.074378 2.823881 13 H 3.069273 4.022641 3.875603 2.831365 4.870937 14 C 3.434358 3.622009 4.425978 3.625982 4.302720 15 H 4.362143 4.535062 5.385429 4.361987 5.283530 16 H 3.589922 3.396746 4.535002 4.025487 3.862671 6 7 8 9 10 6 C 0.000000 7 H 1.087781 0.000000 8 H 1.086807 1.851922 0.000000 9 C 3.436170 4.362511 3.594864 0.000000 10 C 3.626080 4.537452 3.405388 1.508922 0.000000 11 H 4.427559 5.385723 4.539532 1.098872 2.136913 12 H 3.627254 4.361228 4.030360 1.098495 2.155380 13 H 4.310038 5.289425 3.874613 2.213162 1.092317 14 C 3.625270 4.308845 3.391860 2.528653 1.334676 15 H 4.310753 4.927234 3.864890 3.519337 2.120646 16 H 3.386846 3.857516 3.430495 2.791705 2.114788 11 12 13 14 15 11 H 0.000000 12 H 1.765053 0.000000 13 H 2.424046 3.072849 0.000000 14 C 3.332520 2.719101 2.093243 0.000000 15 H 4.216612 3.789673 2.436208 1.087773 0.000000 16 H 3.729828 2.579910 3.073044 1.086765 1.851830 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.714581 -1.111460 0.310271 2 6 0 -1.608044 -0.055228 -0.290155 3 1 0 -1.162665 -2.099896 0.138196 4 1 0 -0.639651 -0.980037 1.397974 5 1 0 -2.102609 -0.330146 -1.224575 6 6 0 -1.802625 1.167981 0.206830 7 1 0 -2.448460 1.891108 -0.286376 8 1 0 -1.307148 1.494892 1.117203 9 6 0 0.716093 -1.111652 -0.309498 10 6 0 1.610392 -0.053908 0.289043 11 1 0 1.164848 -2.099864 -0.137517 12 1 0 0.639832 -0.980850 -1.397508 13 1 0 2.110029 -0.328511 1.220769 14 6 0 1.799035 1.171034 -0.206225 15 1 0 2.445617 1.895327 0.284268 16 1 0 1.298591 1.497378 -1.114033 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0376159 2.5883032 1.9028042 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5500750588 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.64D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair\chair_ts_opt_hf_321g_reopt_631g_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000112 0.000489 -0.000056 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.607817104 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000660535 0.001598484 -0.000317493 2 6 -0.000307303 -0.000742798 -0.000713881 3 1 -0.000645529 -0.000468491 -0.000414322 4 1 -0.000030022 0.000756138 0.000723818 5 1 -0.000390141 -0.000572509 0.000340424 6 6 0.000744453 0.000408812 0.000535194 7 1 0.000139393 -0.000447322 0.000419603 8 1 -0.000167888 -0.000366353 -0.001553162 9 6 -0.000008775 -0.001746082 0.000564216 10 6 -0.000037842 0.000932030 0.000552833 11 1 -0.000565660 0.000607837 0.000391674 12 1 -0.000230882 -0.000921522 -0.000746861 13 1 -0.000147992 0.000625627 -0.000346053 14 6 0.000809811 -0.000435048 -0.000493361 15 1 0.000254342 0.000350268 -0.000489381 16 1 -0.000076499 0.000420929 0.001546753 ------------------------------------------------------------------- Cartesian Forces: Max 0.001746082 RMS 0.000680019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001261685 RMS 0.000375830 Search for a local minimum. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 DE= -1.31D-04 DEPred=-8.20D-05 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 1.86D-01 DXNew= 3.1057D+00 5.5682D-01 Trust test= 1.60D+00 RLast= 1.86D-01 DXMaxT set to 1.85D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00176 0.01549 0.02243 0.02357 0.02503 Eigenvalues --- 0.02663 0.03338 0.03789 0.04290 0.04945 Eigenvalues --- 0.05405 0.05935 0.06623 0.08463 0.08889 Eigenvalues --- 0.09662 0.09888 0.10872 0.11620 0.11671 Eigenvalues --- 0.11981 0.13415 0.13745 0.14955 0.15995 Eigenvalues --- 0.16183 0.16426 0.18653 0.27188 0.34524 Eigenvalues --- 0.34825 0.36541 0.36794 0.36931 0.36948 Eigenvalues --- 0.36966 0.37818 0.42175 0.43056 0.43601 Eigenvalues --- 0.47671 0.60426 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-3.21076591D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.01918 -0.90005 -0.40240 0.28327 Iteration 1 RMS(Cart)= 0.01901493 RMS(Int)= 0.00017959 Iteration 2 RMS(Cart)= 0.00018814 RMS(Int)= 0.00007938 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84993 -0.00085 0.00186 -0.00110 0.00069 2.85061 R2 2.07646 -0.00060 0.00050 -0.00036 0.00014 2.07660 R3 2.07525 -0.00072 -0.00441 0.00103 -0.00344 2.07180 R4 2.94636 0.00053 0.00324 0.00015 0.00341 2.94977 R5 4.12636 -0.00027 0.00383 -0.00032 0.00353 4.12990 R6 2.06432 -0.00065 0.00012 0.00001 0.00013 2.06445 R7 2.52198 -0.00091 0.00040 -0.00131 -0.00086 2.52112 R8 4.12758 -0.00023 0.00305 -0.00048 0.00261 4.13019 R9 2.05561 -0.00053 0.00058 -0.00028 0.00030 2.05591 R10 2.05377 0.00013 -0.00007 0.00035 0.00033 2.05410 R11 6.40021 0.00039 0.07044 0.04129 0.11173 6.51194 R12 6.40969 0.00038 0.07103 0.04118 0.11219 6.52188 R13 2.85145 -0.00126 0.00413 -0.00163 0.00242 2.85387 R14 2.07657 -0.00067 0.00037 -0.00035 0.00002 2.07659 R15 2.07585 -0.00086 -0.00388 0.00078 -0.00316 2.07270 R16 2.06418 -0.00061 0.00006 -0.00003 0.00003 2.06421 R17 2.52217 -0.00097 0.00020 -0.00132 -0.00108 2.52109 R18 2.05559 -0.00054 0.00060 -0.00026 0.00035 2.05594 R19 2.05369 0.00018 -0.00045 0.00040 0.00001 2.05370 A1 1.90295 0.00016 0.00016 0.00004 0.00021 1.90316 A2 1.92937 -0.00023 0.00276 -0.00123 0.00139 1.93077 A3 1.96649 0.00008 -0.00575 -0.00043 -0.00609 1.96040 A4 1.58500 0.00029 -0.01109 -0.00240 -0.01343 1.57157 A5 1.86563 -0.00011 0.00272 -0.00047 0.00227 1.86791 A6 1.88791 0.00022 -0.00207 0.00317 0.00108 1.88899 A7 1.75612 0.00030 0.00812 0.00613 0.01419 1.77032 A8 2.38207 -0.00028 -0.00369 -0.00197 -0.00563 2.37644 A9 2.01808 -0.00007 -0.00220 -0.00022 -0.00246 2.01561 A10 2.18957 0.00018 0.00175 0.00096 0.00272 2.19229 A11 2.07510 -0.00011 0.00014 -0.00078 -0.00067 2.07443 A12 2.12589 0.00002 -0.00213 -0.00018 -0.00241 2.12348 A13 2.11901 0.00017 0.00474 0.00028 0.00522 2.12423 A14 1.38005 -0.00018 -0.00196 -0.00626 -0.00808 1.37197 A15 2.03814 -0.00018 -0.00260 -0.00010 -0.00280 2.03534 A16 1.87776 -0.00034 -0.00310 0.00021 -0.00292 1.87484 A17 1.45048 0.00071 0.00726 0.00618 0.01332 1.46380 A18 1.63278 -0.00070 -0.00987 -0.00577 -0.01545 1.61734 A19 1.96717 0.00008 -0.00654 -0.00049 -0.00696 1.96021 A20 1.88875 0.00021 -0.00031 0.00262 0.00228 1.89104 A21 1.58634 0.00026 -0.01148 -0.00264 -0.01409 1.57225 A22 1.75720 0.00027 0.00925 0.00577 0.01497 1.77217 A23 2.38038 -0.00021 -0.00340 -0.00160 -0.00498 2.37540 A24 1.90317 0.00014 -0.00009 0.00045 0.00038 1.90355 A25 1.92896 -0.00023 0.00207 -0.00112 0.00080 1.92977 A26 1.86549 -0.00012 0.00252 -0.00064 0.00191 1.86740 A27 2.01886 -0.00018 -0.00221 -0.00012 -0.00239 2.01647 A28 2.18944 0.00019 0.00044 0.00074 0.00113 2.19058 A29 2.07441 -0.00001 0.00143 -0.00066 0.00072 2.07513 A30 1.38311 -0.00013 -0.00083 -0.00620 -0.00688 1.37623 A31 1.88056 -0.00039 -0.00601 -0.00073 -0.00677 1.87379 A32 1.44602 0.00071 0.00700 0.00623 0.01312 1.45914 A33 2.12680 -0.00009 -0.00114 -0.00024 -0.00148 2.12532 A34 2.11822 0.00027 0.00335 0.00028 0.00377 2.12199 A35 2.03805 -0.00017 -0.00222 -0.00006 -0.00232 2.03573 A36 1.63752 -0.00072 -0.00952 -0.00585 -0.01519 1.62233 D1 -0.63541 -0.00043 -0.01988 -0.01262 -0.03252 -0.66792 D2 2.53848 -0.00035 -0.00810 -0.01141 -0.01959 2.51889 D3 -2.68142 -0.00026 -0.02485 -0.01136 -0.03622 -2.71765 D4 0.49246 -0.00017 -0.01308 -0.01016 -0.02330 0.46916 D5 1.46079 0.00001 -0.02601 -0.00888 -0.03491 1.42589 D6 -1.64851 0.00009 -0.01423 -0.00768 -0.02198 -1.67049 D7 1.13658 0.00001 -0.01510 -0.00697 -0.02220 1.11439 D8 -1.97272 0.00009 -0.00332 -0.00576 -0.00927 -1.98199 D9 1.41662 -0.00059 0.02541 0.00344 0.02877 1.44538 D10 -2.76045 -0.00022 0.02097 0.00548 0.02641 -2.73403 D11 -2.76173 -0.00019 0.02061 0.00536 0.02595 -2.73578 D12 -0.65561 0.00017 0.01618 0.00741 0.02359 -0.63201 D13 3.12187 -0.00016 -0.01085 -0.00075 -0.01156 3.11031 D14 -0.00032 -0.00034 -0.01182 -0.00051 -0.01240 -0.01272 D15 1.30627 0.00035 -0.00611 0.00269 -0.00349 1.30277 D16 0.01354 -0.00008 0.00130 0.00048 0.00179 0.01533 D17 -3.10866 -0.00025 0.00032 0.00072 0.00095 -3.10771 D18 -1.80207 0.00043 0.00603 0.00392 0.00986 -1.79221 D19 1.08381 0.00021 -0.00133 -0.00226 -0.00346 1.08035 D20 -2.03931 0.00004 -0.00225 -0.00203 -0.00426 -2.04358 D21 -0.18481 0.00000 -0.00219 0.00124 -0.00108 -0.18589 D22 -1.55175 -0.00001 0.01329 -0.00038 0.01292 -1.53882 D23 2.63489 0.00000 0.01594 0.00141 0.01734 2.65223 D24 0.61102 -0.00001 0.01681 -0.00030 0.01642 0.62744 D25 -1.55233 -0.00010 0.01498 -0.00035 0.01462 -1.53770 D26 2.63267 0.00002 0.01622 0.00149 0.01765 2.65031 D27 0.61016 -0.00001 0.01675 -0.00028 0.01637 0.62653 D28 1.46649 0.00001 -0.02843 -0.00944 -0.03789 1.42860 D29 -1.64163 0.00006 -0.01422 -0.00811 -0.02241 -1.66404 D30 1.14226 0.00000 -0.01801 -0.00751 -0.02565 1.11662 D31 -1.96585 0.00005 -0.00380 -0.00618 -0.01017 -1.97602 D32 -0.63136 -0.00040 -0.02380 -0.01274 -0.03656 -0.66793 D33 2.54371 -0.00035 -0.00959 -0.01141 -0.02109 2.52262 D34 -2.67710 -0.00020 -0.02800 -0.01157 -0.03958 -2.71668 D35 0.49797 -0.00015 -0.01379 -0.01024 -0.02410 0.47387 D36 1.30162 0.00039 -0.00580 0.00298 -0.00290 1.29872 D37 3.12230 -0.00014 -0.01334 -0.00154 -0.01487 3.10743 D38 -0.00188 -0.00029 -0.01253 -0.00031 -0.01292 -0.01480 D39 -1.80552 0.00044 0.00885 0.00434 0.01310 -1.79242 D40 0.01515 -0.00009 0.00132 -0.00019 0.00113 0.01629 D41 -3.10902 -0.00024 0.00213 0.00105 0.00308 -3.10594 D42 -0.18498 0.00000 -0.00221 0.00126 -0.00109 -0.18607 D43 1.08459 0.00023 0.00034 -0.00215 -0.00173 1.08286 D44 -2.04043 0.00009 0.00111 -0.00097 0.00012 -2.04031 Item Value Threshold Converged? Maximum Force 0.001262 0.000450 NO RMS Force 0.000376 0.000300 NO Maximum Displacement 0.071974 0.001800 NO RMS Displacement 0.019047 0.001200 NO Predicted change in Energy=-7.782463D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.420047 -0.544576 0.002826 2 6 0 -0.509679 0.568414 -0.412355 3 1 0 1.441764 -0.296137 -0.316438 4 1 0 0.147002 -1.482055 -0.495738 5 1 0 -0.104270 1.578647 -0.319961 6 6 0 -1.769439 0.415345 -0.824001 7 1 0 -2.393717 1.268270 -1.081694 8 1 0 -2.229501 -0.566327 -0.902690 9 6 0 0.430801 -0.762581 1.548442 10 6 0 -0.718323 -1.624924 2.013837 11 1 0 1.377800 -1.247853 1.822761 12 1 0 0.411302 0.210818 2.053553 13 1 0 -0.570360 -2.702283 1.910876 14 6 0 -1.886153 -1.175929 2.476880 15 1 0 -2.686003 -1.853797 2.767377 16 1 0 -2.092191 -0.112593 2.565958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508480 0.000000 3 H 1.098889 2.136534 0.000000 4 H 1.096351 2.154670 1.764925 0.000000 5 H 2.210696 1.092457 2.430030 3.076024 0.000000 6 C 2.529613 1.334121 3.328010 2.716731 2.092872 7 H 3.518503 2.118352 4.212352 3.789840 2.432723 8 H 2.800096 2.117984 3.727584 2.579134 3.075239 9 C 1.560951 2.549661 2.171956 2.185602 3.042791 10 C 2.550922 3.277296 3.444102 2.658414 4.010803 11 H 2.173488 3.443420 2.342227 2.635365 3.844072 12 H 2.185446 2.656460 2.633574 3.071572 2.787532 13 H 3.045859 4.012299 3.846961 2.792017 4.849766 14 C 3.440655 3.644872 4.433023 3.614400 4.311045 15 H 4.359397 4.551284 5.382813 4.337284 5.289486 16 H 3.614912 3.440707 4.564070 4.032790 3.891098 6 7 8 9 10 6 C 0.000000 7 H 1.087939 0.000000 8 H 1.086982 1.850610 0.000000 9 C 3.443407 4.361178 3.622675 0.000000 10 C 3.649776 4.556296 3.451147 1.510204 0.000000 11 H 4.435841 5.384336 4.572218 1.098884 2.138323 12 H 3.616321 4.337754 4.039452 1.096824 2.155825 13 H 4.317053 5.295791 3.902718 2.212719 1.092335 14 C 3.666277 4.346859 3.451231 2.530045 1.334103 15 H 4.345928 4.964683 3.916039 3.520088 2.119426 16 H 3.445970 3.911913 3.500892 2.797019 2.116482 11 12 13 14 15 11 H 0.000000 12 H 1.764966 0.000000 13 H 2.432788 3.077365 0.000000 14 C 3.329629 2.716721 2.093185 0.000000 15 H 4.215917 3.790182 2.435049 1.087958 0.000000 16 H 3.725855 2.575778 3.074344 1.086770 1.850668 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711052 -1.105212 0.319409 2 6 0 -1.611415 -0.059275 -0.289586 3 1 0 -1.157576 -2.097188 0.163976 4 1 0 -0.625438 -0.957889 1.402438 5 1 0 -2.085465 -0.338859 -1.233288 6 6 0 -1.824326 1.163143 0.200557 7 1 0 -2.466906 1.878559 -0.308248 8 1 0 -1.351398 1.500707 1.119208 9 6 0 0.713521 -1.105508 -0.318682 10 6 0 1.614334 -0.056937 0.289390 11 1 0 1.161544 -2.096950 -0.164209 12 1 0 0.627186 -0.958018 -1.402110 13 1 0 2.090851 -0.334875 1.232193 14 6 0 1.819925 1.166734 -0.200704 15 1 0 2.459688 1.886535 0.305499 16 1 0 1.341595 1.500314 -1.117762 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0639995 2.5565447 1.8922344 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3246637540 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.64D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair\chair_ts_opt_hf_321g_reopt_631g_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000116 0.001039 -0.000167 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.607963676 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000812489 0.003223289 0.000594071 2 6 0.000096332 -0.001156570 0.000192061 3 1 -0.000667967 -0.000519106 -0.000451184 4 1 -0.000174412 -0.000136428 0.000181712 5 1 -0.000354687 -0.000575228 0.000110466 6 6 0.000037899 0.000635426 0.000181278 7 1 0.000206673 -0.000517803 0.000213285 8 1 0.000198341 -0.000440938 -0.001239430 9 6 -0.000778888 -0.003531677 -0.000017206 10 6 0.000820798 0.001569187 -0.000644930 11 1 -0.000537105 0.000613540 0.000327806 12 1 -0.000138866 -0.000094087 -0.000281243 13 1 -0.000111425 0.000595825 -0.000045513 14 6 0.000000643 -0.000566888 -0.000215470 15 1 0.000408749 0.000401302 -0.000216938 16 1 0.000181426 0.000500154 0.001311237 ------------------------------------------------------------------- Cartesian Forces: Max 0.003531677 RMS 0.000883260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002198053 RMS 0.000397460 Search for a local minimum. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 DE= -1.47D-04 DEPred=-7.78D-05 R= 1.88D+00 TightC=F SS= 1.41D+00 RLast= 2.11D-01 DXNew= 3.1057D+00 6.3408D-01 Trust test= 1.88D+00 RLast= 2.11D-01 DXMaxT set to 1.85D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00148 0.01083 0.02244 0.02384 0.02658 Eigenvalues --- 0.02798 0.03336 0.03676 0.04292 0.04947 Eigenvalues --- 0.05266 0.05855 0.06647 0.08147 0.08501 Eigenvalues --- 0.09547 0.09843 0.10914 0.11608 0.11664 Eigenvalues --- 0.11932 0.13406 0.13689 0.15047 0.15986 Eigenvalues --- 0.16196 0.16417 0.18764 0.27225 0.34260 Eigenvalues --- 0.34842 0.36541 0.36821 0.36943 0.36948 Eigenvalues --- 0.36993 0.37653 0.41353 0.43062 0.47112 Eigenvalues --- 0.49477 0.58897 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.49645189D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.60278 -3.81275 0.07995 1.75985 -0.62983 Iteration 1 RMS(Cart)= 0.02347289 RMS(Int)= 0.00032304 Iteration 2 RMS(Cart)= 0.00034547 RMS(Int)= 0.00012430 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00012430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85061 -0.00131 -0.00307 0.00039 -0.00270 2.84792 R2 2.07660 -0.00061 -0.00191 0.00055 -0.00136 2.07524 R3 2.07180 0.00031 -0.00196 0.00041 -0.00153 2.07028 R4 2.94977 0.00005 0.00259 -0.00072 0.00195 2.95172 R5 4.12990 -0.00034 -0.00321 0.00070 -0.00249 4.12741 R6 2.06445 -0.00065 -0.00105 0.00007 -0.00098 2.06347 R7 2.52112 -0.00048 -0.00102 0.00045 -0.00048 2.52064 R8 4.13019 -0.00023 -0.00442 0.00036 -0.00404 4.12615 R9 2.05591 -0.00058 -0.00128 0.00035 -0.00093 2.05497 R10 2.05410 0.00010 0.00108 -0.00033 0.00075 2.05485 R11 6.51194 0.00034 0.13765 0.02172 0.15932 6.67126 R12 6.52188 0.00028 0.13859 0.02162 0.16014 6.68203 R13 2.85387 -0.00220 -0.00356 0.00025 -0.00333 2.85054 R14 2.07659 -0.00065 -0.00210 0.00064 -0.00146 2.07513 R15 2.07270 0.00012 -0.00251 0.00054 -0.00197 2.07073 R16 2.06421 -0.00060 -0.00111 0.00016 -0.00096 2.06326 R17 2.52109 -0.00047 -0.00112 0.00033 -0.00071 2.52037 R18 2.05594 -0.00061 -0.00119 0.00024 -0.00095 2.05499 R19 2.05370 0.00025 0.00107 -0.00039 0.00069 2.05439 A1 1.90316 0.00013 0.00334 0.00149 0.00494 1.90810 A2 1.93077 -0.00024 -0.00329 -0.00058 -0.00394 1.92682 A3 1.96040 0.00031 -0.00435 -0.00107 -0.00521 1.95518 A4 1.57157 0.00033 -0.01065 -0.00025 -0.01085 1.56071 A5 1.86791 -0.00014 0.00027 -0.00090 -0.00068 1.86722 A6 1.88899 0.00030 0.00820 0.00060 0.00870 1.89768 A7 1.77032 0.00025 0.02068 0.00015 0.02083 1.79114 A8 2.37644 -0.00021 -0.00954 0.00066 -0.00907 2.36737 A9 2.01561 -0.00002 -0.00345 0.00135 -0.00216 2.01345 A10 2.19229 0.00016 0.00534 -0.00223 0.00312 2.19541 A11 2.07443 -0.00013 -0.00248 0.00090 -0.00162 2.07281 A12 2.12348 0.00008 -0.00121 0.00033 -0.00109 2.12238 A13 2.12423 0.00000 0.00454 -0.00052 0.00408 2.12831 A14 1.37197 -0.00033 -0.01763 -0.00707 -0.02448 1.34749 A15 2.03534 -0.00008 -0.00331 0.00022 -0.00295 2.03239 A16 1.87484 -0.00020 -0.00778 -0.00353 -0.01143 1.86341 A17 1.46380 0.00066 0.02745 0.01235 0.03975 1.50355 A18 1.61734 -0.00061 -0.02677 -0.00950 -0.03629 1.58105 A19 1.96021 0.00037 -0.00539 -0.00120 -0.00639 1.95382 A20 1.89104 0.00020 0.00809 0.00050 0.00849 1.89953 A21 1.57225 0.00033 -0.01212 -0.00041 -0.01244 1.55981 A22 1.77217 0.00017 0.02048 -0.00027 0.02023 1.79240 A23 2.37540 -0.00014 -0.00791 0.00087 -0.00723 2.36817 A24 1.90355 0.00013 0.00411 0.00104 0.00526 1.90881 A25 1.92977 -0.00024 -0.00343 -0.00060 -0.00411 1.92566 A26 1.86740 -0.00014 -0.00037 -0.00035 -0.00077 1.86663 A27 2.01647 -0.00015 -0.00363 0.00146 -0.00219 2.01428 A28 2.19058 0.00028 0.00338 -0.00168 0.00174 2.19231 A29 2.07513 -0.00013 -0.00059 0.00027 -0.00032 2.07482 A30 1.37623 -0.00032 -0.01656 -0.00742 -0.02380 1.35242 A31 1.87379 -0.00019 -0.01255 -0.00312 -0.01579 1.85800 A32 1.45914 0.00067 0.02699 0.01239 0.03933 1.49847 A33 2.12532 -0.00007 -0.00126 0.00031 -0.00121 2.12411 A34 2.12199 0.00015 0.00405 -0.00051 0.00360 2.12559 A35 2.03573 -0.00007 -0.00285 0.00024 -0.00241 2.03331 A36 1.62233 -0.00067 -0.02637 -0.00956 -0.03595 1.58638 D1 -0.66792 -0.00039 -0.04966 -0.00634 -0.05608 -0.72401 D2 2.51889 -0.00043 -0.03408 -0.00701 -0.04117 2.47772 D3 -2.71765 -0.00015 -0.05013 -0.00580 -0.05591 -2.77356 D4 0.46916 -0.00020 -0.03455 -0.00647 -0.04100 0.42817 D5 1.42589 0.00028 -0.03971 -0.00526 -0.04516 1.38072 D6 -1.67049 0.00023 -0.02414 -0.00593 -0.03025 -1.70074 D7 1.11439 0.00000 -0.03123 -0.00616 -0.03747 1.07691 D8 -1.98199 -0.00004 -0.01566 -0.00683 -0.02256 -2.00454 D9 1.44538 -0.00079 0.01314 -0.00361 0.00947 1.45486 D10 -2.73403 -0.00026 0.02052 -0.00272 0.01772 -2.71632 D11 -2.73578 -0.00022 0.02033 -0.00201 0.01821 -2.71757 D12 -0.63201 0.00030 0.02771 -0.00113 0.02646 -0.60555 D13 3.11031 -0.00001 -0.01191 -0.00038 -0.01232 3.09799 D14 -0.01272 -0.00016 -0.01263 -0.00260 -0.01531 -0.02803 D15 1.30277 0.00042 0.00748 0.00793 0.01532 1.31809 D16 0.01533 -0.00006 0.00422 -0.00108 0.00306 0.01839 D17 -3.10771 -0.00021 0.00349 -0.00329 0.00008 -3.10763 D18 -1.79221 0.00037 0.02360 0.00723 0.03071 -1.76151 D19 1.08035 0.00008 -0.00064 0.00434 0.00349 1.08384 D20 -2.04358 -0.00007 -0.00135 0.00223 0.00063 -2.04294 D21 -0.18589 0.00003 0.00322 0.00436 0.00735 -0.17854 D22 -1.53882 -0.00007 0.00225 -0.01172 -0.00935 -1.54818 D23 2.65223 -0.00008 0.00752 -0.01052 -0.00335 2.64888 D24 0.62744 -0.00019 0.00270 -0.01429 -0.01156 0.61588 D25 -1.53770 -0.00021 0.00267 -0.01183 -0.00900 -1.54670 D26 2.65031 -0.00006 0.00759 -0.01046 -0.00331 2.64700 D27 0.62653 -0.00018 0.00262 -0.01426 -0.01159 0.61495 D28 1.42860 0.00028 -0.04245 -0.00493 -0.04758 1.38101 D29 -1.66404 0.00018 -0.02535 -0.00593 -0.03148 -1.69552 D30 1.11662 0.00000 -0.03434 -0.00585 -0.04026 1.07636 D31 -1.97602 -0.00009 -0.01723 -0.00685 -0.02415 -2.00017 D32 -0.66793 -0.00030 -0.05213 -0.00550 -0.05770 -0.72562 D33 2.52262 -0.00040 -0.03503 -0.00650 -0.04159 2.48103 D34 -2.71668 -0.00007 -0.05217 -0.00535 -0.05751 -2.77419 D35 0.47387 -0.00017 -0.03507 -0.00635 -0.04140 0.43247 D36 1.29872 0.00045 0.00861 0.00812 0.01665 1.31537 D37 3.10743 0.00005 -0.01587 0.00005 -0.01584 3.09159 D38 -0.01480 -0.00010 -0.01182 -0.00220 -0.01409 -0.02889 D39 -1.79242 0.00035 0.02638 0.00706 0.03331 -1.75911 D40 0.01629 -0.00005 0.00190 -0.00101 0.00083 0.01712 D41 -3.10594 -0.00020 0.00595 -0.00326 0.00257 -3.10337 D42 -0.18607 0.00005 0.00324 0.00438 0.00741 -0.17866 D43 1.08286 0.00008 0.00037 0.00394 0.00412 1.08699 D44 -2.04031 -0.00006 0.00421 0.00180 0.00577 -2.03454 Item Value Threshold Converged? Maximum Force 0.002198 0.000450 NO RMS Force 0.000397 0.000300 NO Maximum Displacement 0.117100 0.001800 NO RMS Displacement 0.023507 0.001200 NO Predicted change in Energy=-2.167185D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.416994 -0.550556 0.002188 2 6 0 -0.509899 0.563030 -0.412549 3 1 0 1.437105 -0.317390 -0.330957 4 1 0 0.128159 -1.488832 -0.484047 5 1 0 -0.114570 1.572795 -0.284397 6 6 0 -1.761819 0.414379 -0.848202 7 1 0 -2.385694 1.270920 -1.092446 8 1 0 -2.217868 -0.565849 -0.964657 9 6 0 0.429687 -0.756017 1.550549 10 6 0 -0.716391 -1.620403 2.013945 11 1 0 1.379622 -1.225931 1.838039 12 1 0 0.393975 0.221031 2.045360 13 1 0 -0.579999 -2.694450 1.872851 14 6 0 -1.875963 -1.176892 2.501299 15 1 0 -2.678697 -1.857631 2.774743 16 1 0 -2.075560 -0.115764 2.627915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507053 0.000000 3 H 1.098170 2.138369 0.000000 4 H 1.095542 2.149969 1.763250 0.000000 5 H 2.207557 1.091940 2.445948 3.077716 0.000000 6 C 2.530117 1.333864 3.322069 2.706814 2.091227 7 H 3.517252 2.117068 4.209084 3.782306 2.429419 8 H 2.806692 2.120460 3.717813 2.566462 3.075778 9 C 1.561984 2.544889 2.178840 2.183464 3.014399 10 C 2.544857 3.270763 3.440051 2.640178 3.980085 11 H 2.180167 3.440322 2.352295 2.650916 3.817094 12 H 2.184131 2.641074 2.650453 3.064668 2.741104 13 H 3.014905 3.979842 3.817838 2.740431 4.804135 14 C 3.448986 3.658411 4.442616 3.609169 4.292247 15 H 4.356468 4.552155 5.381221 4.316731 5.263165 16 H 3.646411 3.486615 4.597216 4.052900 3.895930 6 7 8 9 10 6 C 0.000000 7 H 1.087445 0.000000 8 H 1.087378 1.848842 0.000000 9 C 3.453481 4.361223 3.656771 0.000000 10 C 3.664034 4.560262 3.498369 1.508441 0.000000 11 H 4.446927 5.385129 4.607900 1.098110 2.140052 12 H 3.613521 4.321418 4.062155 1.095781 2.150529 13 H 4.297167 5.270453 3.907045 2.209269 1.091828 14 C 3.710031 4.377969 3.535975 2.529246 1.333725 15 H 4.373606 4.982854 3.982986 3.517707 2.117956 16 H 3.530280 3.982482 3.623451 2.801233 2.118546 11 12 13 14 15 11 H 0.000000 12 H 1.763003 0.000000 13 H 2.449056 3.078703 0.000000 14 C 3.322823 2.704567 2.092236 0.000000 15 H 4.212649 3.780760 2.432738 1.087456 0.000000 16 H 3.714116 2.559571 3.075134 1.087135 1.849171 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.710187 -1.101755 0.319687 2 6 0 -1.606550 -0.059353 -0.297681 3 1 0 -1.158431 -2.094666 0.181183 4 1 0 -0.621762 -0.938340 1.399358 5 1 0 -2.041712 -0.328630 -1.262283 6 6 0 -1.847426 1.155123 0.198526 7 1 0 -2.476952 1.870309 -0.325635 8 1 0 -1.415198 1.488466 1.138979 9 6 0 0.715134 -1.101360 -0.319260 10 6 0 1.609462 -0.055299 0.298260 11 1 0 1.165771 -2.093192 -0.181274 12 1 0 0.627334 -0.937806 -1.399203 13 1 0 2.044943 -0.321771 1.263370 14 6 0 1.841200 1.160209 -0.199393 15 1 0 2.463425 1.882701 0.323484 16 1 0 1.402788 1.487533 -1.138817 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0881597 2.5308009 1.8866624 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2470766018 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.64D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair\chair_ts_opt_hf_321g_reopt_631g_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000067 0.002678 -0.000344 Ang= 0.31 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608236726 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034424 0.002094126 0.000749780 2 6 -0.000087799 -0.000764167 0.001018807 3 1 -0.000164412 -0.000074430 -0.000038826 4 1 -0.000013933 -0.000718655 -0.000336170 5 1 -0.000103182 -0.000136605 -0.000150618 6 6 -0.000179729 0.000222439 -0.000117570 7 1 0.000126590 -0.000203634 -0.000077295 8 1 0.000541717 -0.000382601 -0.000838274 9 6 -0.001170535 -0.002331328 -0.000251773 10 6 0.000557712 0.001284936 -0.001426089 11 1 -0.000122720 0.000049996 -0.000103910 12 1 0.000178720 0.000596600 0.000206649 13 1 -0.000029269 0.000109767 0.000265609 14 6 -0.000317392 -0.000243005 -0.000107910 15 1 0.000275031 0.000140946 0.000205726 16 1 0.000474777 0.000355615 0.001001866 ------------------------------------------------------------------- Cartesian Forces: Max 0.002331328 RMS 0.000671867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001718510 RMS 0.000312817 Search for a local minimum. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 DE= -2.73D-04 DEPred=-2.17D-05 R= 1.26D+01 TightC=F SS= 1.41D+00 RLast= 3.09D-01 DXNew= 3.1057D+00 9.2724D-01 Trust test= 1.26D+01 RLast= 3.09D-01 DXMaxT set to 1.85D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00113 0.00636 0.02244 0.02393 0.02660 Eigenvalues --- 0.02784 0.03392 0.03887 0.04271 0.04966 Eigenvalues --- 0.05025 0.05866 0.06656 0.07062 0.08462 Eigenvalues --- 0.09499 0.09842 0.11022 0.11596 0.11745 Eigenvalues --- 0.12338 0.13401 0.13663 0.14975 0.15974 Eigenvalues --- 0.16213 0.16472 0.18957 0.27271 0.34154 Eigenvalues --- 0.34868 0.36471 0.36544 0.36927 0.36948 Eigenvalues --- 0.36951 0.37729 0.39864 0.42973 0.45094 Eigenvalues --- 0.47692 0.54293 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-3.52467994D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.20635 -3.64980 0.81858 1.41739 -0.79252 Iteration 1 RMS(Cart)= 0.03876875 RMS(Int)= 0.00735509 Iteration 2 RMS(Cart)= 0.00654308 RMS(Int)= 0.00052959 Iteration 3 RMS(Cart)= 0.00001375 RMS(Int)= 0.00052952 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84792 -0.00101 -0.00557 0.00089 -0.00493 2.84299 R2 2.07524 -0.00016 -0.00174 0.00047 -0.00127 2.07397 R3 2.07028 0.00083 0.00321 -0.00175 0.00123 2.07151 R4 2.95172 -0.00045 -0.00070 -0.00040 -0.00107 2.95065 R5 4.12741 -0.00022 -0.00544 0.00065 -0.00451 4.12290 R6 2.06347 -0.00018 -0.00104 -0.00005 -0.00110 2.06237 R7 2.52064 -0.00031 -0.00122 -0.00010 -0.00097 2.51967 R8 4.12615 -0.00012 -0.00717 0.00043 -0.00646 4.11969 R9 2.05497 -0.00022 -0.00141 0.00010 -0.00131 2.05366 R10 2.05485 0.00004 0.00108 -0.00008 0.00124 2.05608 R11 6.67126 0.00034 0.22049 0.03415 0.25443 6.92569 R12 6.68203 0.00023 0.22064 0.03347 0.25389 6.93592 R13 2.85054 -0.00172 -0.00874 0.00118 -0.00779 2.84275 R14 2.07513 -0.00015 -0.00165 0.00038 -0.00128 2.07385 R15 2.07073 0.00075 0.00211 -0.00139 0.00049 2.07121 R16 2.06326 -0.00015 -0.00094 0.00000 -0.00094 2.06232 R17 2.52037 -0.00023 -0.00146 0.00023 -0.00084 2.51953 R18 2.05499 -0.00024 -0.00153 0.00014 -0.00139 2.05360 R19 2.05439 0.00018 0.00131 -0.00013 0.00142 2.05580 A1 1.90810 0.00006 0.00741 -0.00026 0.00777 1.91587 A2 1.92682 -0.00007 -0.00887 -0.00009 -0.00903 1.91779 A3 1.95518 0.00029 -0.00356 -0.00112 -0.00567 1.94951 A4 1.56071 0.00020 -0.00922 0.00213 -0.00730 1.55342 A5 1.86722 -0.00011 -0.00407 0.00037 -0.00394 1.86328 A6 1.89768 0.00004 0.01608 -0.00032 0.01573 1.91341 A7 1.79114 -0.00014 0.02757 -0.00493 0.02255 1.81370 A8 2.36737 0.00010 -0.01025 0.00271 -0.00778 2.35959 A9 2.01345 0.00014 -0.00023 0.00101 0.00098 2.01443 A10 2.19541 -0.00009 0.00161 -0.00252 -0.00119 2.19423 A11 2.07281 -0.00004 -0.00210 0.00156 -0.00025 2.07255 A12 2.12238 -0.00003 0.00000 0.00102 0.00025 2.12264 A13 2.12831 0.00000 0.00163 -0.00113 0.00121 2.12952 A14 1.34749 -0.00035 -0.04279 -0.01162 -0.05457 1.29293 A15 2.03239 0.00003 -0.00156 0.00013 -0.00140 2.03099 A16 1.86341 -0.00002 -0.01333 -0.00471 -0.01784 1.84557 A17 1.50355 0.00048 0.06104 0.01752 0.07806 1.58161 A18 1.58105 -0.00040 -0.05199 -0.01326 -0.06574 1.51531 A19 1.95382 0.00039 -0.00465 -0.00094 -0.00655 1.94727 A20 1.89953 -0.00007 0.01386 -0.00029 0.01357 1.91309 A21 1.55981 0.00027 -0.01126 0.00233 -0.00910 1.55071 A22 1.79240 -0.00021 0.02530 -0.00495 0.02026 1.81266 A23 2.36817 0.00008 -0.00772 0.00262 -0.00535 2.36282 A24 1.90881 0.00007 0.00806 -0.00056 0.00815 1.91696 A25 1.92566 -0.00005 -0.00849 -0.00009 -0.00862 1.91703 A26 1.86663 -0.00009 -0.00368 0.00049 -0.00345 1.86318 A27 2.01428 0.00007 0.00003 0.00061 0.00083 2.01511 A28 2.19231 0.00011 0.00111 -0.00192 -0.00100 2.19131 A29 2.07482 -0.00017 -0.00195 0.00139 -0.00027 2.07455 A30 1.35242 -0.00042 -0.04307 -0.01221 -0.05548 1.29694 A31 1.85800 0.00007 -0.01729 -0.00321 -0.02033 1.83767 A32 1.49847 0.00052 0.06088 0.01783 0.07820 1.57667 A33 2.12411 -0.00012 -0.00094 0.00092 -0.00087 2.12324 A34 2.12559 0.00009 0.00195 -0.00079 0.00192 2.12751 A35 2.03331 0.00002 -0.00102 -0.00008 -0.00102 2.03229 A36 1.58638 -0.00048 -0.05207 -0.01361 -0.06613 1.52025 D1 -0.72401 -0.00004 -0.07542 -0.00665 -0.08244 -0.80645 D2 2.47772 -0.00023 -0.06626 -0.00764 -0.07391 2.40381 D3 -2.77356 0.00009 -0.06976 -0.00688 -0.07696 -2.85052 D4 0.42817 -0.00009 -0.06060 -0.00787 -0.06843 0.35974 D5 1.38072 0.00024 -0.05278 -0.00795 -0.06100 1.31972 D6 -1.70074 0.00006 -0.04362 -0.00894 -0.05247 -1.75321 D7 1.07691 -0.00011 -0.04909 -0.01114 -0.06053 1.01638 D8 -2.00454 -0.00030 -0.03993 -0.01213 -0.05200 -2.05655 D9 1.45486 -0.00051 -0.00367 -0.00914 -0.01398 1.44088 D10 -2.71632 -0.00022 0.01258 -0.01064 0.00125 -2.71506 D11 -2.71757 -0.00021 0.01390 -0.01039 0.00284 -2.71472 D12 -0.60555 0.00008 0.03015 -0.01189 0.01807 -0.58748 D13 3.09799 0.00015 -0.00737 0.00100 -0.00716 3.09083 D14 -0.02803 0.00003 -0.01219 -0.00065 -0.01327 -0.04130 D15 1.31809 0.00038 0.03316 0.01340 0.04558 1.36367 D16 0.01839 -0.00004 0.00206 0.00000 0.00159 0.01999 D17 -3.10763 -0.00016 -0.00276 -0.00165 -0.00452 -3.11215 D18 -1.76151 0.00019 0.04259 0.01240 0.05433 -1.70718 D19 1.08384 -0.00003 0.00482 0.00464 0.00785 1.09169 D20 -2.04294 -0.00014 0.00023 0.00306 0.00203 -2.04091 D21 -0.17854 0.00008 0.01539 0.00654 0.02175 -0.15679 D22 -1.54818 -0.00027 -0.03091 -0.01807 -0.04812 -1.59630 D23 2.64888 -0.00016 -0.02254 -0.01704 -0.04030 2.60858 D24 0.61588 -0.00034 -0.03830 -0.02213 -0.06118 0.55470 D25 -1.54670 -0.00036 -0.03167 -0.01846 -0.04919 -1.59590 D26 2.64700 -0.00015 -0.02269 -0.01709 -0.04063 2.60637 D27 0.61495 -0.00033 -0.03822 -0.02203 -0.06102 0.55393 D28 1.38101 0.00026 -0.05438 -0.00718 -0.06184 1.31917 D29 -1.69552 0.00003 -0.04563 -0.00874 -0.05427 -1.74979 D30 1.07636 -0.00008 -0.05075 -0.01029 -0.06138 1.01497 D31 -2.00017 -0.00030 -0.04200 -0.01185 -0.05381 -2.05398 D32 -0.72562 0.00005 -0.07402 -0.00583 -0.08022 -0.80584 D33 2.48103 -0.00018 -0.06526 -0.00739 -0.07265 2.40839 D34 -2.77419 0.00015 -0.06942 -0.00604 -0.07579 -2.84998 D35 0.43247 -0.00007 -0.06067 -0.00759 -0.06822 0.36425 D36 1.31537 0.00038 0.03506 0.01319 0.04726 1.36263 D37 3.09159 0.00022 -0.01043 0.00217 -0.00899 3.08260 D38 -0.02889 0.00006 -0.00971 -0.00071 -0.01083 -0.03972 D39 -1.75911 0.00014 0.04412 0.01161 0.05503 -1.70408 D40 0.01712 -0.00001 -0.00138 0.00060 -0.00122 0.01589 D41 -3.10337 -0.00017 -0.00065 -0.00228 -0.00306 -3.10643 D42 -0.17866 0.00009 0.01554 0.00658 0.02189 -0.15677 D43 1.08699 -0.00010 0.00417 0.00404 0.00670 1.09368 D44 -2.03454 -0.00025 0.00486 0.00129 0.00495 -2.02959 Item Value Threshold Converged? Maximum Force 0.001719 0.000450 NO RMS Force 0.000313 0.000300 NO Maximum Displacement 0.198426 0.001800 NO RMS Displacement 0.041413 0.001200 NO Predicted change in Energy=-1.322502D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.416349 -0.549104 0.003310 2 6 0 -0.518218 0.558097 -0.401708 3 1 0 1.431999 -0.324226 -0.346525 4 1 0 0.115831 -1.486047 -0.479874 5 1 0 -0.155025 1.569935 -0.213711 6 6 0 -1.749484 0.398689 -0.887917 7 1 0 -2.386418 1.249121 -1.116190 8 1 0 -2.174806 -0.586139 -1.069659 9 6 0 0.428584 -0.757137 1.550758 10 6 0 -0.723071 -1.612866 2.002862 11 1 0 1.376990 -1.219371 1.852799 12 1 0 0.382095 0.220225 2.044625 13 1 0 -0.621073 -2.680749 1.802296 14 6 0 -1.857604 -1.164554 2.540900 15 1 0 -2.672393 -1.836818 2.796119 16 1 0 -2.024676 -0.106616 2.731551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504444 0.000000 3 H 1.097497 2.141234 0.000000 4 H 1.096194 2.141648 1.760656 0.000000 5 H 2.205423 1.091360 2.474697 3.079485 0.000000 6 C 2.526545 1.333352 3.307196 2.682932 2.090136 7 H 3.513175 2.116169 4.200965 3.761288 2.428272 8 H 2.804768 2.121255 3.687895 2.530751 3.075845 9 C 1.561417 2.537400 2.189506 2.180044 2.978122 10 C 2.535365 3.246076 3.438683 2.623704 3.919961 11 H 2.189223 3.440059 2.375150 2.665146 3.794438 12 H 2.181744 2.628548 2.667644 3.058653 2.685198 13 H 2.975988 3.918971 3.792853 2.679298 4.727556 14 C 3.462514 3.663390 4.457001 3.622551 4.238406 15 H 4.358706 4.538963 5.386110 4.316174 5.196362 16 H 3.687506 3.539573 4.633628 4.098518 3.870527 6 7 8 9 10 6 C 0.000000 7 H 1.086751 0.000000 8 H 1.088033 1.848005 0.000000 9 C 3.468004 4.365996 3.697766 0.000000 10 C 3.668307 4.548206 3.549942 1.504321 0.000000 11 H 4.461443 5.391807 4.642952 1.097434 2.141872 12 H 3.629776 4.325972 4.109347 1.096040 2.140879 13 H 4.241873 5.203640 3.879381 2.205750 1.091331 14 C 3.769907 4.413590 3.670330 2.524485 1.333279 15 H 4.406968 4.991088 4.093413 3.511794 2.116427 16 H 3.664916 4.095606 3.834277 2.799274 2.119894 11 12 13 14 15 11 H 0.000000 12 H 1.760413 0.000000 13 H 2.475971 3.079078 0.000000 14 C 3.307429 2.679581 2.091265 0.000000 15 H 4.203403 3.758466 2.430599 1.086718 0.000000 16 H 3.685344 2.524131 3.075674 1.087885 1.848595 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.714338 -1.099732 0.307148 2 6 0 -1.589662 -0.050577 -0.322480 3 1 0 -1.169921 -2.089792 0.177823 4 1 0 -0.640147 -0.924518 1.386701 5 1 0 -1.958210 -0.286364 -1.322302 6 6 0 -1.877429 1.140744 0.202660 7 1 0 -2.481790 1.868323 -0.332507 8 1 0 -1.514806 1.441562 1.183388 9 6 0 0.721160 -1.098558 -0.307154 10 6 0 1.591566 -0.045867 0.323099 11 1 0 1.178706 -2.087419 -0.176129 12 1 0 0.649319 -0.924262 -1.386859 13 1 0 1.959417 -0.278802 1.323813 14 6 0 1.870507 1.146732 -0.203713 15 1 0 2.464824 1.881982 0.332153 16 1 0 1.501785 1.442837 -1.183437 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1221711 2.5030598 1.8854309 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2915985481 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.64D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair\chair_ts_opt_hf_321g_reopt_631g_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.000033 0.005557 -0.000189 Ang= -0.64 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608585054 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000983603 -0.000590083 0.000182406 2 6 -0.000409149 -0.000040441 0.001169722 3 1 0.000530978 0.000634993 0.000910759 4 1 0.000471627 -0.000738374 -0.000496727 5 1 0.000201784 0.000333805 -0.000260117 6 6 -0.000411254 -0.000234486 -0.000586187 7 1 -0.000066656 0.000182753 -0.000325445 8 1 0.000690680 -0.000076850 -0.000334165 9 6 -0.000764430 0.000656269 -0.000149349 10 6 -0.000443163 0.000301143 -0.001149467 11 1 0.000346583 -0.000757654 -0.000920174 12 1 0.000679180 0.000761968 0.000343038 13 1 0.000092201 -0.000386181 0.000367350 14 6 -0.000507777 0.000176103 0.000110806 15 1 -0.000033658 -0.000158874 0.000580464 16 1 0.000606656 -0.000064090 0.000557086 ------------------------------------------------------------------- Cartesian Forces: Max 0.001169722 RMS 0.000538648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000828367 RMS 0.000294720 Search for a local minimum. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 DE= -3.48D-04 DEPred=-1.32D-04 R= 2.63D+00 TightC=F SS= 1.41D+00 RLast= 5.08D-01 DXNew= 3.1057D+00 1.5242D+00 Trust test= 2.63D+00 RLast= 5.08D-01 DXMaxT set to 1.85D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00090 0.00462 0.02101 0.02245 0.02417 Eigenvalues --- 0.02675 0.03421 0.03876 0.04168 0.04788 Eigenvalues --- 0.05104 0.05899 0.06703 0.07186 0.08451 Eigenvalues --- 0.09519 0.09886 0.11270 0.11609 0.11907 Eigenvalues --- 0.12486 0.13361 0.13655 0.15055 0.15972 Eigenvalues --- 0.16177 0.16481 0.18719 0.27298 0.34478 Eigenvalues --- 0.34852 0.36490 0.36544 0.36926 0.36948 Eigenvalues --- 0.36953 0.37878 0.39652 0.42302 0.42945 Eigenvalues --- 0.47640 0.54096 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-3.37633507D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.84424 -4.12167 2.59453 -0.23104 -0.08606 Iteration 1 RMS(Cart)= 0.04725194 RMS(Int)= 0.00227099 Iteration 2 RMS(Cart)= 0.00207844 RMS(Int)= 0.00057793 Iteration 3 RMS(Cart)= 0.00000272 RMS(Int)= 0.00057793 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84299 -0.00005 -0.00256 0.00226 -0.00049 2.84250 R2 2.07397 0.00033 0.00089 0.00012 0.00101 2.07498 R3 2.07151 0.00067 0.00442 -0.00121 0.00292 2.07442 R4 2.95065 -0.00073 -0.00515 -0.00031 -0.00540 2.94525 R5 4.12290 -0.00017 -0.00114 -0.00303 -0.00393 4.11897 R6 2.06237 0.00033 0.00032 -0.00019 0.00013 2.06250 R7 2.51967 0.00007 -0.00082 0.00025 -0.00037 2.51930 R8 4.11969 -0.00010 -0.00152 -0.00285 -0.00408 4.11561 R9 2.05366 0.00025 -0.00011 0.00019 0.00008 2.05374 R10 2.05608 -0.00013 0.00067 -0.00063 0.00024 2.05632 R11 6.92569 0.00048 0.15020 0.06838 0.21832 7.14400 R12 6.93592 0.00036 0.14749 0.06707 0.21439 7.15031 R13 2.84275 0.00004 -0.00563 0.00341 -0.00225 2.84050 R14 2.07385 0.00037 0.00108 0.00005 0.00114 2.07499 R15 2.07121 0.00076 0.00420 -0.00107 0.00286 2.07407 R16 2.06232 0.00032 0.00052 -0.00023 0.00029 2.06260 R17 2.51953 0.00006 -0.00014 -0.00035 -0.00010 2.51943 R18 2.05360 0.00026 -0.00020 0.00023 0.00003 2.05363 R19 2.05580 -0.00009 0.00101 -0.00076 0.00053 2.05633 A1 1.91587 0.00016 0.00305 -0.00032 0.00357 1.91944 A2 1.91779 0.00025 -0.00695 0.00030 -0.00637 1.91142 A3 1.94951 0.00010 -0.00103 0.00199 -0.00020 1.94932 A4 1.55342 0.00008 0.00575 0.00594 0.01133 1.56474 A5 1.86328 -0.00004 -0.00472 0.00064 -0.00434 1.85894 A6 1.91341 -0.00051 0.00933 -0.00149 0.00813 1.92154 A7 1.81370 -0.00083 -0.00040 -0.00862 -0.00892 1.80478 A8 2.35959 0.00046 0.00422 0.00267 0.00745 2.36704 A9 2.01443 0.00016 0.00574 -0.00130 0.00483 2.01926 A10 2.19423 -0.00020 -0.00829 0.00148 -0.00746 2.18677 A11 2.07255 0.00005 0.00304 -0.00019 0.00330 2.07585 A12 2.12264 -0.00008 0.00200 0.00191 0.00405 2.12668 A13 2.12952 -0.00001 -0.00501 -0.00139 -0.00633 2.12319 A14 1.29293 -0.00023 -0.04778 -0.01568 -0.06411 1.22881 A15 2.03099 0.00010 0.00304 -0.00053 0.00231 2.03330 A16 1.84557 0.00015 -0.00750 -0.00168 -0.00836 1.83721 A17 1.58161 0.00010 0.05784 0.01712 0.07421 1.65582 A18 1.51531 -0.00003 -0.04399 -0.01341 -0.05857 1.45674 A19 1.94727 0.00019 -0.00030 0.00235 0.00109 1.94836 A20 1.91309 -0.00052 0.00635 -0.00094 0.00562 1.91871 A21 1.55071 0.00019 0.00582 0.00632 0.01191 1.56262 A22 1.81266 -0.00080 -0.00292 -0.00808 -0.01095 1.80171 A23 2.36282 0.00032 0.00470 0.00240 0.00767 2.37049 A24 1.91696 0.00013 0.00311 -0.00092 0.00294 1.91990 A25 1.91703 0.00029 -0.00606 0.00041 -0.00536 1.91167 A26 1.86318 -0.00004 -0.00375 0.00041 -0.00362 1.85955 A27 2.01511 0.00016 0.00558 -0.00166 0.00423 2.01934 A28 2.19131 -0.00002 -0.00540 0.00183 -0.00409 2.18722 A29 2.07455 -0.00012 0.00057 -0.00015 0.00077 2.07532 A30 1.29694 -0.00035 -0.05052 -0.01609 -0.06710 1.22984 A31 1.83767 0.00031 -0.00363 -0.00018 -0.00321 1.83446 A32 1.57667 0.00015 0.05900 0.01775 0.07601 1.65267 A33 2.12324 -0.00005 0.00061 0.00181 0.00277 2.12601 A34 2.12751 0.00000 -0.00321 -0.00109 -0.00395 2.12355 A35 2.03229 0.00005 0.00271 -0.00069 0.00128 2.03357 A36 1.52025 -0.00010 -0.04540 -0.01404 -0.06053 1.45972 D1 -0.80645 0.00053 -0.03641 -0.00919 -0.04582 -0.85227 D2 2.40381 0.00032 -0.04996 -0.00911 -0.05881 2.34499 D3 -2.85052 0.00034 -0.02830 -0.00996 -0.03890 -2.88942 D4 0.35974 0.00013 -0.04185 -0.00987 -0.05190 0.30784 D5 1.31972 0.00006 -0.02313 -0.00996 -0.03313 1.28659 D6 -1.75321 -0.00015 -0.03669 -0.00988 -0.04612 -1.79933 D7 1.01638 -0.00032 -0.03456 -0.01622 -0.05085 0.96553 D8 -2.05655 -0.00052 -0.04811 -0.01613 -0.06384 -2.12039 D9 1.44088 -0.00017 -0.03517 -0.01459 -0.05100 1.38987 D10 -2.71506 -0.00024 -0.02711 -0.01484 -0.04265 -2.75771 D11 -2.71472 -0.00026 -0.02552 -0.01469 -0.04093 -2.75565 D12 -0.58748 -0.00033 -0.01746 -0.01494 -0.03258 -0.62005 D13 3.09083 0.00024 0.01061 0.00140 0.01089 3.10173 D14 -0.04130 0.00021 0.00586 0.00170 0.00714 -0.03416 D15 1.36367 0.00018 0.04732 0.01284 0.05919 1.42287 D16 0.01999 0.00003 -0.00345 0.00153 -0.00252 0.01746 D17 -3.11215 0.00000 -0.00820 0.00182 -0.00627 -3.11842 D18 -1.70718 -0.00003 0.03326 0.01296 0.04578 -1.66140 D19 1.09169 -0.00010 0.00471 -0.00044 0.00262 1.09431 D20 -2.04091 -0.00013 0.00021 -0.00017 -0.00095 -2.04186 D21 -0.15679 0.00011 0.02270 0.00682 0.03025 -0.12655 D22 -1.59630 -0.00036 -0.06167 -0.01606 -0.07736 -1.67366 D23 2.60858 -0.00021 -0.05921 -0.01579 -0.07447 2.53411 D24 0.55470 -0.00037 -0.07917 -0.02051 -0.10054 0.45416 D25 -1.59590 -0.00037 -0.06372 -0.01619 -0.07957 -1.67547 D26 2.60637 -0.00021 -0.05979 -0.01561 -0.07417 2.53220 D27 0.55393 -0.00036 -0.07884 -0.02038 -0.10016 0.45376 D28 1.31917 0.00009 -0.02034 -0.00964 -0.02998 1.28919 D29 -1.74979 -0.00012 -0.03734 -0.00995 -0.04688 -1.79667 D30 1.01497 -0.00024 -0.03114 -0.01575 -0.04693 0.96804 D31 -2.05398 -0.00044 -0.04814 -0.01605 -0.06383 -2.11782 D32 -0.80584 0.00054 -0.03029 -0.00939 -0.03989 -0.84573 D33 2.40839 0.00033 -0.04729 -0.00969 -0.05679 2.35160 D34 -2.84998 0.00033 -0.02390 -0.00958 -0.03405 -2.88403 D35 0.36425 0.00013 -0.04090 -0.00989 -0.05095 0.31329 D36 1.36263 0.00013 0.04760 0.01262 0.05937 1.42200 D37 3.08260 0.00031 0.01396 0.00271 0.01573 3.09832 D38 -0.03972 0.00017 0.00732 0.00110 0.00812 -0.03161 D39 -1.70408 -0.00010 0.02991 0.01236 0.04185 -1.66223 D40 0.01589 0.00008 -0.00373 0.00245 -0.00179 0.01410 D41 -3.10643 -0.00005 -0.01038 0.00084 -0.00941 -3.11583 D42 -0.15677 0.00011 0.02282 0.00682 0.03030 -0.12647 D43 1.09368 -0.00021 0.00184 -0.00058 -0.00010 1.09358 D44 -2.02959 -0.00033 -0.00446 -0.00214 -0.00735 -2.03694 Item Value Threshold Converged? Maximum Force 0.000828 0.000450 NO RMS Force 0.000295 0.000300 YES Maximum Displacement 0.173048 0.001800 NO RMS Displacement 0.048182 0.001200 NO Predicted change in Energy=-5.178138D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.420875 -0.533542 0.006295 2 6 0 -0.537496 0.558853 -0.382001 3 1 0 1.432470 -0.286340 -0.341900 4 1 0 0.136927 -1.466659 -0.497384 5 1 0 -0.218673 1.575017 -0.143297 6 6 0 -1.740324 0.371046 -0.925354 7 1 0 -2.403677 1.201774 -1.151129 8 1 0 -2.111199 -0.624395 -1.161232 9 6 0 0.428167 -0.772793 1.546366 10 6 0 -0.744023 -1.606164 1.983239 11 1 0 1.366487 -1.258443 1.845335 12 1 0 0.400686 0.196850 2.059841 13 1 0 -0.687583 -2.668119 1.737472 14 6 0 -1.842476 -1.139721 2.577646 15 1 0 -2.674725 -1.789624 2.834516 16 1 0 -1.956355 -0.085302 2.821222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504186 0.000000 3 H 1.098031 2.143997 0.000000 4 H 1.097737 2.137956 1.759477 0.000000 5 H 2.208488 1.091429 2.496070 3.082794 0.000000 6 C 2.521316 1.333154 3.292294 2.661652 2.092028 7 H 3.511274 2.118381 4.193490 3.742003 2.435011 8 H 2.789762 2.117503 3.652831 2.490818 3.074941 9 C 1.558562 2.534638 2.193356 2.177885 2.964047 10 C 2.532946 3.213146 3.447510 2.636100 3.862390 11 H 2.191286 3.448006 2.394438 2.653960 3.807346 12 H 2.179663 2.640800 2.658272 3.062063 2.671472 13 H 2.963456 3.863682 3.806741 2.667940 4.664908 14 C 3.478801 3.653442 4.469594 3.671612 4.172537 15 H 4.377136 4.519854 5.405417 4.371642 5.120583 16 H 3.711598 3.562126 4.640032 4.159703 3.816356 6 7 8 9 10 6 C 0.000000 7 H 1.086794 0.000000 8 H 1.088159 1.849470 0.000000 9 C 3.481397 4.381180 3.715036 0.000000 10 C 3.655391 4.523630 3.566614 1.503128 0.000000 11 H 4.470372 5.407920 4.640664 1.098036 2.143404 12 H 3.677724 4.380029 4.166452 1.097552 2.137074 13 H 4.175575 5.124946 3.821777 2.207641 1.091483 14 C 3.816262 4.438616 3.783779 2.520712 1.333224 15 H 4.436015 4.990722 4.200158 3.510159 2.118004 16 H 3.780444 4.199552 4.021759 2.789955 2.117779 11 12 13 14 15 11 H 0.000000 12 H 1.759734 0.000000 13 H 2.493596 3.081606 0.000000 14 C 3.293602 2.662014 2.091810 0.000000 15 H 4.194285 3.742239 2.433926 1.086736 0.000000 16 H 3.656487 2.492981 3.074938 1.088163 1.849580 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725490 -1.102805 0.280062 2 6 0 -1.566541 -0.029990 -0.355766 3 1 0 -1.189747 -2.085474 0.123543 4 1 0 -0.688558 -0.944603 1.365712 5 1 0 -1.875885 -0.219127 -1.385208 6 6 0 -1.897657 1.128517 0.214781 7 1 0 -2.479511 1.881032 -0.310849 8 1 0 -1.594100 1.371864 1.231011 9 6 0 0.728865 -1.102276 -0.280264 10 6 0 1.567028 -0.028294 0.354903 11 1 0 1.192316 -2.084659 -0.119580 12 1 0 0.694511 -0.946771 -1.366201 13 1 0 1.878260 -0.217265 1.383864 14 6 0 1.894364 1.131846 -0.214670 15 1 0 2.472082 1.886138 0.312853 16 1 0 1.587219 1.376873 -1.229422 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1364949 2.4872827 1.8875995 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3062745318 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.68D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair\chair_ts_opt_hf_321g_reopt_631g_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.000200 0.006125 0.000569 Ang= -0.71 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608963656 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001458036 -0.001928585 -0.000715774 2 6 -0.000231084 0.000004772 0.000087926 3 1 0.000489655 0.000941414 0.001686934 4 1 0.000751595 -0.000173282 -0.000147030 5 1 0.000222034 0.000221818 -0.000081298 6 6 -0.000181827 -0.000102406 -0.000581981 7 1 -0.000027454 0.000125268 -0.000151129 8 1 0.000223986 0.000153355 -0.000324813 9 6 -0.000235251 0.002311683 0.000454961 10 6 -0.000670877 -0.000302987 0.000209342 11 1 0.000135228 -0.000967112 -0.001473671 12 1 0.000805971 0.000152669 0.000000802 13 1 0.000159179 -0.000240898 0.000070463 14 6 -0.000191847 0.000154202 0.000244308 15 1 -0.000048226 -0.000119157 0.000298025 16 1 0.000256954 -0.000230754 0.000422935 ------------------------------------------------------------------- Cartesian Forces: Max 0.002311683 RMS 0.000681835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001179253 RMS 0.000322802 Search for a local minimum. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 DE= -3.79D-04 DEPred=-5.18D-05 R= 7.31D+00 TightC=F SS= 1.41D+00 RLast= 4.73D-01 DXNew= 3.1057D+00 1.4181D+00 Trust test= 7.31D+00 RLast= 4.73D-01 DXMaxT set to 1.85D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00062 0.00333 0.01284 0.02243 0.02351 Eigenvalues --- 0.02691 0.03570 0.03579 0.03991 0.04670 Eigenvalues --- 0.05182 0.05844 0.06704 0.07257 0.08468 Eigenvalues --- 0.09403 0.09939 0.10727 0.11496 0.11712 Eigenvalues --- 0.12095 0.13298 0.13721 0.15053 0.15986 Eigenvalues --- 0.16211 0.16638 0.18462 0.27201 0.34192 Eigenvalues --- 0.34726 0.36439 0.36543 0.36924 0.36948 Eigenvalues --- 0.36952 0.37806 0.39657 0.42346 0.42639 Eigenvalues --- 0.47672 0.52860 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-5.19910974D-05. EnCoef did 100 forward-backward iterations DidBck=F Rises=F En-DIIS coefs: 0.82170 0.00000 0.00266 0.00007 0.17557 Iteration 1 RMS(Cart)= 0.07199094 RMS(Int)= 0.02161110 Iteration 2 RMS(Cart)= 0.01947699 RMS(Int)= 0.00096174 Iteration 3 RMS(Cart)= 0.00012157 RMS(Int)= 0.00095903 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00095903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84250 0.00010 0.00132 -0.00047 0.00051 2.84301 R2 2.07498 0.00013 0.00026 0.00119 0.00145 2.07642 R3 2.07442 0.00000 0.00013 0.00403 0.00389 2.07831 R4 2.94525 -0.00050 0.00021 -0.00959 -0.01005 2.93520 R5 4.11897 -0.00021 0.00132 -0.00231 -0.00033 4.11863 R6 2.06250 0.00025 0.00032 -0.00003 0.00029 2.06280 R7 2.51930 -0.00001 0.00048 -0.00140 -0.00030 2.51900 R8 4.11561 -0.00017 0.00213 -0.00183 0.00099 4.11660 R9 2.05374 0.00014 0.00033 -0.00043 -0.00010 2.05364 R10 2.05632 -0.00015 -0.00045 0.00034 0.00032 2.05664 R11 7.14400 0.00059 -0.13189 0.49783 0.36545 7.50945 R12 7.15031 0.00058 -0.13132 0.48959 0.35789 7.50819 R13 2.84050 0.00066 0.00195 -0.00215 -0.00038 2.84012 R14 2.07499 0.00014 0.00028 0.00133 0.00160 2.07659 R15 2.07407 0.00009 0.00030 0.00398 0.00402 2.07809 R16 2.06260 0.00023 0.00028 0.00021 0.00049 2.06309 R17 2.51943 -0.00010 0.00048 -0.00128 0.00002 2.51944 R18 2.05363 0.00018 0.00035 -0.00039 -0.00005 2.05359 R19 2.05633 -0.00017 -0.00047 0.00083 0.00090 2.05723 A1 1.91944 0.00023 -0.00293 0.00218 0.00081 1.92025 A2 1.91142 0.00036 0.00319 -0.00740 -0.00392 1.90750 A3 1.94932 0.00005 0.00303 -0.00059 0.00042 1.94974 A4 1.56474 0.00018 0.00355 0.02323 0.02686 1.59160 A5 1.85894 0.00008 0.00120 -0.00316 -0.00270 1.85624 A6 1.92154 -0.00090 -0.00597 0.00618 0.00028 1.92182 A7 1.80478 -0.00118 -0.00858 -0.02973 -0.03817 1.76661 A8 2.36704 0.00044 0.00264 0.01792 0.01955 2.38658 A9 2.01926 -0.00009 -0.00022 0.00460 0.00449 2.02375 A10 2.18677 0.00003 0.00051 -0.00926 -0.00924 2.17753 A11 2.07585 0.00006 -0.00014 0.00555 0.00560 2.08145 A12 2.12668 -0.00004 -0.00015 0.00658 0.00597 2.13266 A13 2.12319 -0.00003 -0.00072 -0.00994 -0.00964 2.11355 A14 1.22881 -0.00014 0.02688 -0.12990 -0.10306 1.12576 A15 2.03330 0.00007 0.00085 0.00338 0.00367 2.03697 A16 1.83721 0.00012 0.00719 -0.01078 -0.00273 1.83449 A17 1.65582 -0.00005 -0.03647 0.14144 0.10305 1.75887 A18 1.45674 0.00007 0.03125 -0.11557 -0.08562 1.37112 A19 1.94836 0.00001 0.00332 0.00145 0.00297 1.95132 A20 1.91871 -0.00075 -0.00531 0.00400 -0.00132 1.91740 A21 1.56262 0.00019 0.00416 0.02455 0.02890 1.59152 A22 1.80171 -0.00104 -0.00784 -0.03156 -0.03927 1.76244 A23 2.37049 0.00033 0.00173 0.01759 0.01824 2.38873 A24 1.91990 0.00016 -0.00297 0.00065 -0.00084 1.91906 A25 1.91167 0.00039 0.00307 -0.00637 -0.00307 1.90860 A26 1.85955 0.00007 0.00106 -0.00222 -0.00191 1.85764 A27 2.01934 -0.00005 -0.00010 0.00367 0.00360 2.02295 A28 2.18722 -0.00005 0.00040 -0.00522 -0.00527 2.18194 A29 2.07532 0.00010 -0.00016 0.00275 0.00267 2.07799 A30 1.22984 -0.00014 0.02725 -0.13375 -0.10637 1.12347 A31 1.83446 0.00020 0.00816 -0.00182 0.00681 1.84127 A32 1.65267 -0.00004 -0.03670 0.14531 0.10672 1.75939 A33 2.12601 0.00002 0.00013 0.00482 0.00484 2.13085 A34 2.12355 -0.00007 -0.00093 -0.00647 -0.00615 2.11741 A35 2.03357 0.00004 0.00079 0.00178 0.00136 2.03493 A36 1.45972 0.00007 0.03156 -0.11957 -0.08921 1.37051 D1 -0.85227 0.00077 0.03843 -0.08854 -0.05063 -0.90291 D2 2.34499 0.00078 0.03434 -0.10796 -0.07346 2.27153 D3 -2.88942 0.00033 0.03684 -0.08164 -0.04554 -2.93497 D4 0.30784 0.00034 0.03274 -0.10106 -0.06837 0.23947 D5 1.28659 -0.00019 0.03085 -0.07953 -0.04941 1.23717 D6 -1.79933 -0.00018 0.02675 -0.09895 -0.07224 -1.87157 D7 0.96553 -0.00040 0.03034 -0.11142 -0.08125 0.88428 D8 -2.12039 -0.00040 0.02625 -0.13084 -0.10407 -2.22446 D9 1.38987 0.00005 0.00487 -0.08908 -0.08622 1.30365 D10 -2.75771 -0.00026 -0.00037 -0.08447 -0.08619 -2.84390 D11 -2.75565 -0.00026 -0.00096 -0.08236 -0.08470 -2.84035 D12 -0.62005 -0.00057 -0.00620 -0.07774 -0.08466 -0.70472 D13 3.10173 0.00004 0.00353 0.01540 0.01722 3.11894 D14 -0.03416 0.00012 0.00596 0.01129 0.01632 -0.01784 D15 1.42287 -0.00003 -0.02076 0.10654 0.08430 1.50716 D16 0.01746 0.00005 -0.00069 -0.00454 -0.00626 0.01120 D17 -3.11842 0.00013 0.00174 -0.00866 -0.00716 -3.12558 D18 -1.66140 -0.00002 -0.02497 0.08660 0.06082 -1.60057 D19 1.09431 -0.00014 -0.00187 -0.00687 -0.01152 1.08280 D20 -2.04186 -0.00006 0.00044 -0.01079 -0.01238 -2.05424 D21 -0.12655 0.00006 -0.01037 0.05697 0.04676 -0.07979 D22 -1.67366 -0.00015 0.02175 -0.13865 -0.11601 -1.78967 D23 2.53411 -0.00006 0.01801 -0.13348 -0.11504 2.41907 D24 0.45416 -0.00014 0.02798 -0.18532 -0.15896 0.29520 D25 -1.67547 -0.00010 0.02197 -0.14110 -0.11832 -1.79379 D26 2.53220 -0.00006 0.01795 -0.13168 -0.11245 2.41976 D27 0.45376 -0.00014 0.02790 -0.18465 -0.15852 0.29525 D28 1.28919 -0.00015 0.03138 -0.07516 -0.04447 1.24473 D29 -1.79667 -0.00014 0.02750 -0.10078 -0.07338 -1.87005 D30 0.96804 -0.00036 0.03089 -0.10617 -0.07542 0.89263 D31 -2.11782 -0.00034 0.02700 -0.13179 -0.10433 -2.22214 D32 -0.84573 0.00067 0.03797 -0.08170 -0.04423 -0.88995 D33 2.35160 0.00069 0.03408 -0.10732 -0.07314 2.27846 D34 -2.88403 0.00027 0.03664 -0.07566 -0.03964 -2.92367 D35 0.31329 0.00029 0.03275 -0.10127 -0.06855 0.24474 D36 1.42200 -0.00008 -0.02143 0.10707 0.08427 1.50627 D37 3.09832 0.00007 0.00419 0.02507 0.02773 3.12605 D38 -0.03161 0.00004 0.00523 0.01116 0.01560 -0.01601 D39 -1.66223 -0.00005 -0.02543 0.08069 0.05450 -1.60773 D40 0.01410 0.00010 0.00019 -0.00132 -0.00204 0.01206 D41 -3.11583 0.00006 0.00123 -0.01522 -0.01417 -3.13000 D42 -0.12647 0.00006 -0.01042 0.05697 0.04668 -0.07979 D43 1.09358 -0.00013 -0.00160 -0.00928 -0.01337 1.08021 D44 -2.03694 -0.00016 -0.00061 -0.02251 -0.02489 -2.06182 Item Value Threshold Converged? Maximum Force 0.001179 0.000450 NO RMS Force 0.000323 0.000300 NO Maximum Displacement 0.269858 0.001800 NO RMS Displacement 0.077844 0.001200 NO Predicted change in Energy=-3.238015D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.424123 -0.510081 0.011509 2 6 0 -0.573847 0.554074 -0.355933 3 1 0 1.429554 -0.212465 -0.316953 4 1 0 0.183138 -1.436650 -0.529733 5 1 0 -0.326499 1.569828 -0.041897 6 6 0 -1.724433 0.330385 -0.990755 7 1 0 -2.425344 1.129296 -1.217618 8 1 0 -2.007824 -0.672612 -1.304035 9 6 0 0.423728 -0.795623 1.538279 10 6 0 -0.781667 -1.589452 1.957385 11 1 0 1.341438 -1.331410 1.818077 12 1 0 0.440757 0.157742 2.086092 13 1 0 -0.796220 -2.635405 1.644861 14 6 0 -1.817884 -1.103398 2.641136 15 1 0 -2.673299 -1.718386 2.907589 16 1 0 -1.846641 -0.063403 2.961629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504455 0.000000 3 H 1.098796 2.145395 0.000000 4 H 1.099794 2.136870 1.759959 0.000000 5 H 2.211857 1.091585 2.517131 3.088143 0.000000 6 C 2.515394 1.332997 3.270524 2.640792 2.095416 7 H 3.509669 2.121656 4.179924 3.723097 2.445719 8 H 2.769736 2.111858 3.605778 2.446143 3.073823 9 C 1.553243 2.530786 2.189440 2.178411 2.941964 10 C 2.530891 3.160591 3.458064 2.672069 3.766346 11 H 2.186261 3.456832 2.412086 2.620104 3.828669 12 H 2.179486 2.673946 2.624767 3.074246 2.666647 13 H 2.945179 3.771658 3.830590 2.669272 4.555193 14 C 3.506218 3.643798 4.482177 3.764247 4.070508 15 H 4.409230 4.496927 5.431287 4.478146 5.001929 16 H 3.749548 3.606592 4.637325 4.265609 3.741584 6 7 8 9 10 6 C 0.000000 7 H 1.086740 0.000000 8 H 1.088328 1.851665 0.000000 9 C 3.504069 4.406529 3.742503 0.000000 10 C 3.642267 4.491538 3.602904 1.502928 0.000000 11 H 4.477797 5.427630 4.625922 1.098885 2.143261 12 H 3.766276 4.480285 4.263566 1.099678 2.136253 13 H 4.074796 5.002081 3.743866 2.210075 1.091742 14 C 3.905777 4.499324 3.973164 2.517110 1.333233 15 H 4.504986 5.018776 4.390248 3.509712 2.120797 16 H 3.973832 4.384466 4.311961 2.777885 2.114593 11 12 13 14 15 11 H 0.000000 12 H 1.760861 0.000000 13 H 2.509977 3.086497 0.000000 14 C 3.272725 2.645752 2.093659 0.000000 15 H 4.177906 3.727205 2.441072 1.086712 0.000000 16 H 3.616546 2.459200 3.074485 1.088637 1.850743 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.741246 -1.105528 0.235683 2 6 0 -1.528785 0.005900 -0.402983 3 1 0 -1.209238 -2.074398 0.012911 4 1 0 -0.771992 -0.990864 1.329051 5 1 0 -1.740508 -0.109274 -1.467626 6 6 0 -1.938797 1.106487 0.227477 7 1 0 -2.488715 1.894030 -0.280824 8 1 0 -1.731052 1.258995 1.284852 9 6 0 0.738528 -1.106040 -0.236368 10 6 0 1.527979 0.003018 0.400459 11 1 0 1.202754 -2.075603 -0.008358 12 1 0 0.770952 -0.995062 -1.329952 13 1 0 1.746414 -0.116458 1.463432 14 6 0 1.940619 1.105452 -0.225540 15 1 0 2.497927 1.885545 0.286129 16 1 0 1.733664 1.267359 -1.281990 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1767316 2.4514600 1.8847039 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2238815411 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.40D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair\chair_ts_opt_hf_321g_reopt_631g_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.000342 0.010455 0.000916 Ang= -1.20 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609426060 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001537660 -0.001886639 -0.001694959 2 6 0.000202422 -0.000053328 -0.001790517 3 1 0.000303501 0.000896570 0.001946048 4 1 0.000861732 0.000641050 0.000746421 5 1 0.000051643 0.000022568 0.000139560 6 6 0.000253554 -0.000028630 -0.000250721 7 1 -0.000021447 0.000076778 0.000075298 8 1 -0.000450111 0.000443063 -0.000559652 9 6 0.000107586 0.002489890 0.001309992 10 6 -0.000467679 -0.000756779 0.002220331 11 1 -0.000080128 -0.000786352 -0.001560828 12 1 0.000685910 -0.000739975 -0.000829336 13 1 0.000037512 0.000065574 -0.000308943 14 6 0.000449707 0.000130865 0.000469672 15 1 -0.000143167 -0.000067894 -0.000228592 16 1 -0.000253374 -0.000446761 0.000316228 ------------------------------------------------------------------- Cartesian Forces: Max 0.002489890 RMS 0.000898059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001214302 RMS 0.000394953 Search for a local minimum. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 DE= -4.62D-04 DEPred=-3.24D-04 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 7.52D-01 DXNew= 3.1057D+00 2.2554D+00 Trust test= 1.43D+00 RLast= 7.52D-01 DXMaxT set to 2.26D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00037 0.00373 0.01141 0.02238 0.02264 Eigenvalues --- 0.02712 0.03396 0.03644 0.03663 0.04514 Eigenvalues --- 0.05206 0.05933 0.06664 0.07180 0.08500 Eigenvalues --- 0.08965 0.10053 0.10281 0.11571 0.12057 Eigenvalues --- 0.12428 0.13207 0.13767 0.15246 0.15997 Eigenvalues --- 0.16266 0.17102 0.18561 0.27012 0.34185 Eigenvalues --- 0.34424 0.36446 0.36543 0.36923 0.36948 Eigenvalues --- 0.36952 0.37915 0.39616 0.42226 0.42547 Eigenvalues --- 0.47665 0.52582 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-5.73903923D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.75481 0.84944 -4.46689 6.30586 -3.44322 Iteration 1 RMS(Cart)= 0.08712982 RMS(Int)= 0.06628717 Iteration 2 RMS(Cart)= 0.02924368 RMS(Int)= 0.03505715 Iteration 3 RMS(Cart)= 0.02702731 RMS(Int)= 0.00690057 Iteration 4 RMS(Cart)= 0.00512186 RMS(Int)= 0.00414660 Iteration 5 RMS(Cart)= 0.00001799 RMS(Int)= 0.00414659 Iteration 6 RMS(Cart)= 0.00000008 RMS(Int)= 0.00414659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84301 0.00015 0.00444 -0.00330 -0.00023 2.84278 R2 2.07642 -0.00006 0.00167 -0.00050 0.00118 2.07760 R3 2.07831 -0.00086 -0.00117 0.00145 -0.00139 2.07692 R4 2.93520 0.00040 -0.00645 -0.00074 -0.00768 2.92752 R5 4.11863 -0.00038 -0.00221 0.00323 0.00377 4.12240 R6 2.06280 0.00007 0.00020 0.00002 0.00023 2.06302 R7 2.51900 -0.00037 0.00028 -0.00273 0.00243 2.52143 R8 4.11660 -0.00041 -0.00121 0.00397 0.00551 4.12211 R9 2.05364 0.00005 0.00059 -0.00098 -0.00039 2.05325 R10 2.05664 -0.00025 -0.00034 0.00024 0.00302 2.05966 R11 7.50945 0.00078 0.44634 0.24490 0.68846 8.19792 R12 7.50819 0.00097 0.43868 0.24291 0.67902 8.18721 R13 2.84012 0.00095 0.00692 -0.00428 0.00119 2.84131 R14 2.07659 -0.00008 0.00165 -0.00048 0.00117 2.07776 R15 2.07809 -0.00081 -0.00057 0.00111 -0.00118 2.07691 R16 2.06309 0.00003 0.00022 0.00006 0.00028 2.06337 R17 2.51944 -0.00058 -0.00020 -0.00257 0.00201 2.52145 R18 2.05359 0.00010 0.00074 -0.00094 -0.00021 2.05338 R19 2.05723 -0.00038 -0.00016 0.00043 0.00360 2.06083 A1 1.92025 0.00023 0.00113 -0.00564 -0.00005 1.92019 A2 1.90750 0.00051 -0.00090 0.00314 0.00017 1.90767 A3 1.94974 0.00022 -0.00171 0.00413 -0.00010 1.94963 A4 1.59160 0.00051 0.02197 0.00547 0.02990 1.62150 A5 1.85624 0.00014 -0.00007 0.00317 0.00143 1.85767 A6 1.92182 -0.00100 -0.00183 -0.00725 -0.01079 1.91103 A7 1.76661 -0.00121 -0.03596 -0.01201 -0.04889 1.71772 A8 2.38658 -0.00004 0.01774 0.00368 0.01751 2.40410 A9 2.02375 -0.00030 0.00090 -0.00307 -0.00362 2.02013 A10 2.17753 0.00041 -0.00479 0.00438 0.00171 2.17924 A11 2.08145 -0.00012 0.00466 -0.00124 0.00220 2.08365 A12 2.13266 -0.00002 0.00651 -0.00205 -0.00121 2.13144 A13 2.11355 0.00001 -0.00686 0.00138 0.00405 2.11761 A14 1.12576 0.00004 -0.10872 -0.03992 -0.14172 0.98404 A15 2.03697 0.00001 0.00035 0.00067 -0.00284 2.03413 A16 1.83449 0.00004 -0.00376 0.01088 0.00651 1.84100 A17 1.75887 -0.00021 0.11025 0.02882 0.13025 1.88913 A18 1.37112 0.00018 -0.09537 -0.02637 -0.12057 1.25055 A19 1.95132 -0.00001 0.00074 0.00326 0.00157 1.95290 A20 1.91740 -0.00071 -0.00159 -0.00588 -0.00916 1.90823 A21 1.59152 0.00034 0.02414 0.00519 0.03182 1.62334 A22 1.76244 -0.00100 -0.03554 -0.01100 -0.04734 1.71510 A23 2.38873 -0.00005 0.01650 0.00328 0.01567 2.40440 A24 1.91906 0.00020 -0.00117 -0.00509 -0.00180 1.91726 A25 1.90860 0.00054 -0.00040 0.00252 -0.00016 1.90844 A26 1.85764 0.00009 -0.00002 0.00307 0.00142 1.85906 A27 2.02295 -0.00019 -0.00042 -0.00222 -0.00391 2.01903 A28 2.18194 0.00000 -0.00169 0.00157 0.00171 2.18365 A29 2.07799 0.00018 0.00292 0.00069 0.00246 2.08045 A30 1.12347 0.00021 -0.11108 -0.03876 -0.14308 0.98039 A31 1.84127 -0.00007 0.00382 0.00874 0.01151 1.85278 A32 1.75939 -0.00028 0.11405 0.02981 0.13530 1.89470 A33 2.13085 0.00005 0.00640 -0.00139 -0.00049 2.13036 A34 2.11741 -0.00013 -0.00409 -0.00017 0.00549 2.12290 A35 2.03493 0.00008 -0.00230 0.00155 -0.00507 2.02986 A36 1.37051 0.00028 -0.09893 -0.02730 -0.12495 1.24555 D1 -0.90291 0.00071 -0.06883 -0.02824 -0.09992 -1.00283 D2 2.27153 0.00105 -0.07996 -0.03080 -0.11257 2.15896 D3 -2.93497 0.00012 -0.06902 -0.03066 -0.10172 -3.03669 D4 0.23947 0.00046 -0.08015 -0.03322 -0.11437 0.12510 D5 1.23717 -0.00025 -0.07133 -0.03863 -0.11377 1.12340 D6 -1.87157 0.00009 -0.08246 -0.04120 -0.12643 -1.99800 D7 0.88428 -0.00037 -0.09865 -0.03959 -0.14092 0.74336 D8 -2.22446 -0.00004 -0.10978 -0.04215 -0.15357 -2.37804 D9 1.30365 0.00000 -0.07428 0.00310 -0.07853 1.22512 D10 -2.84390 -0.00025 -0.07606 -0.00530 -0.08615 -2.93005 D11 -2.84035 -0.00026 -0.07502 -0.00638 -0.08621 -2.92656 D12 -0.70472 -0.00051 -0.07680 -0.01478 -0.09383 -0.79855 D13 3.11894 -0.00025 0.00854 0.00283 0.00754 3.12649 D14 -0.01784 -0.00009 0.00905 0.00153 0.00641 -0.01143 D15 1.50716 -0.00034 0.08087 0.01252 0.08749 1.59466 D16 0.01120 0.00010 -0.00278 0.00022 -0.00543 0.00577 D17 -3.12558 0.00026 -0.00227 -0.00109 -0.00657 -3.13215 D18 -1.60057 0.00001 0.06955 0.00991 0.07451 -1.52606 D19 1.08280 -0.00011 -0.01496 -0.02076 -0.04407 1.03872 D20 -2.05424 0.00004 -0.01451 -0.02199 -0.04515 -2.09939 D21 -0.07979 -0.00003 0.04686 0.00942 0.05050 -0.02929 D22 -1.78967 0.00011 -0.10612 -0.01684 -0.11805 -1.90772 D23 2.41907 0.00014 -0.10247 -0.00845 -0.11326 2.30581 D24 0.29520 0.00021 -0.14595 -0.02597 -0.17838 0.11682 D25 -1.79379 0.00024 -0.10715 -0.01458 -0.11673 -1.91052 D26 2.41976 0.00015 -0.09893 -0.00748 -0.10844 2.31132 D27 0.29525 0.00020 -0.14555 -0.02590 -0.17825 0.11700 D28 1.24473 -0.00025 -0.06847 -0.04148 -0.11371 1.13102 D29 -1.87005 0.00012 -0.08361 -0.04354 -0.12982 -1.99987 D30 0.89263 -0.00041 -0.09512 -0.04293 -0.14070 0.75193 D31 -2.22214 -0.00003 -0.11026 -0.04499 -0.15681 -2.37895 D32 -0.88995 0.00052 -0.06640 -0.03263 -0.10186 -0.99181 D33 2.27846 0.00089 -0.08154 -0.03469 -0.11797 2.16049 D34 -2.92367 -0.00001 -0.06560 -0.03489 -0.10244 -3.02611 D35 0.24474 0.00036 -0.08075 -0.03694 -0.11856 0.12619 D36 1.50627 -0.00033 0.08089 0.01420 0.08938 1.59564 D37 3.12605 -0.00031 0.01737 0.00244 0.01590 -3.14124 D38 -0.01601 -0.00018 0.00727 0.00056 0.00368 -0.01233 D39 -1.60773 0.00005 0.06544 0.01212 0.07283 -1.53490 D40 0.01206 0.00007 0.00192 0.00036 -0.00065 0.01141 D41 -3.13000 0.00020 -0.00817 -0.00151 -0.01287 3.14031 D42 -0.07979 -0.00003 0.04669 0.00939 0.05040 -0.02938 D43 1.08021 0.00006 -0.01522 -0.01872 -0.04277 1.03745 D44 -2.06182 0.00019 -0.02485 -0.02050 -0.05432 -2.11614 Item Value Threshold Converged? Maximum Force 0.001214 0.000450 NO RMS Force 0.000395 0.000300 NO Maximum Displacement 0.461949 0.001800 NO RMS Displacement 0.107600 0.001200 NO Predicted change in Energy=-1.965864D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.412433 -0.498760 0.014694 2 6 0 -0.621646 0.531287 -0.349586 3 1 0 1.411286 -0.152359 -0.287006 4 1 0 0.219935 -1.422096 -0.549507 5 1 0 -0.470148 1.525844 0.074353 6 6 0 -1.689329 0.302105 -1.116296 7 1 0 -2.416934 1.077343 -1.340237 8 1 0 -1.876205 -0.680862 -1.548488 9 6 0 0.407736 -0.803045 1.533685 10 6 0 -0.825586 -1.555004 1.951011 11 1 0 1.304616 -1.384591 1.791208 12 1 0 0.470855 0.136207 2.100903 13 1 0 -0.932215 -2.558155 1.533228 14 6 0 -1.773169 -1.084291 2.763943 15 1 0 -2.646183 -1.672392 3.033555 16 1 0 -1.706367 -0.088792 3.204173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504332 0.000000 3 H 1.099419 2.145716 0.000000 4 H 1.099058 2.136337 1.760811 0.000000 5 H 2.209419 1.091704 2.546908 3.091240 0.000000 6 C 2.517524 1.334286 3.241616 2.634276 2.097996 7 H 3.510734 2.121939 4.156528 3.718270 2.447895 8 H 2.777510 2.116741 3.560652 2.437456 3.078987 9 C 1.549176 2.527208 2.178399 2.181326 2.885144 10 C 2.529361 3.112386 3.461174 2.713552 3.624887 11 H 2.176394 3.458912 2.418418 2.580094 3.816807 12 H 2.181483 2.711926 2.582593 3.084792 2.631251 13 H 2.890525 3.631266 3.820092 2.637397 4.361292 14 C 3.560629 3.691905 4.507498 3.881434 3.967942 15 H 4.454893 4.516702 5.458908 4.595173 4.870392 16 H 3.850996 3.767004 4.681039 4.424755 3.732434 6 7 8 9 10 6 C 0.000000 7 H 1.086532 0.000000 8 H 1.089925 1.851227 0.000000 9 C 3.555480 4.446802 3.838112 0.000000 10 C 3.688262 4.504881 3.756916 1.503558 0.000000 11 H 4.501359 5.451330 4.665450 1.099504 2.142974 12 H 3.878697 4.589826 4.415240 1.099051 2.136217 13 H 3.971686 4.866009 3.729922 2.208140 1.091890 14 C 4.121332 4.683096 4.332486 2.519718 1.334296 15 H 4.694196 5.171427 4.750907 3.511665 2.121381 16 H 4.338150 4.745149 4.792409 2.787493 2.120370 11 12 13 14 15 11 H 0.000000 12 H 1.761788 0.000000 13 H 2.539137 3.090380 0.000000 14 C 3.241783 2.639106 2.096221 0.000000 15 H 4.151514 3.722472 2.444023 1.086603 0.000000 16 H 3.569535 2.451148 3.080442 1.090543 1.849366 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.753324 -1.095920 0.192538 2 6 0 -1.491794 0.048238 -0.446668 3 1 0 -1.209011 -2.051159 -0.105103 4 1 0 -0.855758 -1.029463 1.284791 5 1 0 -1.545141 0.028206 -1.536884 6 6 0 -2.047084 1.063593 0.217428 7 1 0 -2.559348 1.875492 -0.291451 8 1 0 -2.004980 1.119971 1.305079 9 6 0 0.747034 -1.096417 -0.193302 10 6 0 1.490293 0.044426 0.444450 11 1 0 1.200015 -2.051944 0.107838 12 1 0 0.849711 -1.032485 -1.285678 13 1 0 1.551375 0.019015 1.534334 14 6 0 2.051444 1.059273 -0.215505 15 1 0 2.578467 1.859470 0.296977 16 1 0 2.015254 1.123742 -1.303539 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3417358 2.3309630 1.8414448 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.4805095053 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.00D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair\chair_ts_opt_hf_321g_reopt_631g_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999876 -0.000010 0.015739 0.000493 Ang= -1.80 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610023643 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001117284 0.000177342 -0.000986949 2 6 -0.000679424 -0.000456918 -0.003410920 3 1 0.000120838 0.000761370 0.001273554 4 1 0.000662383 0.000067012 0.000921606 5 1 -0.000321972 0.000050849 -0.000030796 6 6 0.001272107 -0.000205068 0.000388073 7 1 -0.000049102 0.000219545 0.000017812 8 1 -0.000021097 0.001154791 0.000179209 9 6 -0.000431645 0.000259003 0.000857366 10 6 -0.000680215 -0.000013633 0.003571502 11 1 -0.000109002 -0.000586861 -0.001000989 12 1 0.000632073 -0.000234453 -0.000951096 13 1 -0.000386525 0.000196756 -0.000170453 14 6 0.001398966 0.000047905 0.000621777 15 1 -0.000269302 -0.000168286 -0.000459666 16 1 -0.000020799 -0.001269355 -0.000820031 ------------------------------------------------------------------- Cartesian Forces: Max 0.003571502 RMS 0.000951822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002272869 RMS 0.000561615 Search for a local minimum. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 DE= -5.98D-04 DEPred=-1.97D-04 R= 3.04D+00 TightC=F SS= 1.41D+00 RLast= 1.22D+00 DXNew= 3.7932D+00 3.6457D+00 Trust test= 3.04D+00 RLast= 1.22D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 1 0 Eigenvalues --- 0.00015 0.00411 0.01080 0.02062 0.02242 Eigenvalues --- 0.02717 0.03032 0.03122 0.03286 0.04424 Eigenvalues --- 0.05001 0.05827 0.06303 0.06701 0.07931 Eigenvalues --- 0.08511 0.10075 0.10306 0.11402 0.12679 Eigenvalues --- 0.12943 0.12983 0.13747 0.15453 0.16019 Eigenvalues --- 0.16301 0.17866 0.19017 0.26837 0.33761 Eigenvalues --- 0.35088 0.36441 0.36543 0.36922 0.36949 Eigenvalues --- 0.36955 0.37772 0.39519 0.41936 0.42515 Eigenvalues --- 0.47632 0.53579 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-9.41803577D-05. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.77982 0.00000 0.00127 0.00279 0.21611 Iteration 1 RMS(Cart)= 0.14205019 RMS(Int)= 0.21574292 Iteration 2 RMS(Cart)= 0.06027280 RMS(Int)= 0.17015318 Iteration 3 RMS(Cart)= 0.03572956 RMS(Int)= 0.13327722 Iteration 4 RMS(Cart)= 0.03270070 RMS(Int)= 0.09875978 Iteration 5 RMS(Cart)= 0.03066535 RMS(Int)= 0.06646426 Iteration 6 RMS(Cart)= 0.02876059 RMS(Int)= 0.03644095 Iteration 7 RMS(Cart)= 0.02699172 RMS(Int)= 0.01088382 Iteration 8 RMS(Cart)= 0.00646216 RMS(Int)= 0.00848192 Iteration 9 RMS(Cart)= 0.00002318 RMS(Int)= 0.00848191 Iteration 10 RMS(Cart)= 0.00000018 RMS(Int)= 0.00848191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84278 0.00016 0.00111 0.00267 0.00727 2.85004 R2 2.07760 0.00000 -0.00052 0.00484 0.00431 2.08192 R3 2.07692 -0.00026 -0.00145 -0.00526 -0.00777 2.06915 R4 2.92752 0.00108 0.00532 -0.01679 -0.00792 2.91960 R5 4.12240 -0.00042 0.00108 0.00356 0.00919 4.13159 R6 2.06302 -0.00001 0.00009 0.00131 0.00141 2.06443 R7 2.52143 -0.00225 -0.00018 -0.00302 0.00997 2.53140 R8 4.12211 -0.00048 0.00086 0.00849 0.01386 4.13596 R9 2.05325 0.00019 0.00037 0.00102 0.00139 2.05464 R10 2.05966 -0.00113 -0.00105 0.00059 0.00591 2.06557 R11 8.19792 0.00061 -0.33483 2.05127 1.70785 9.90576 R12 8.18721 0.00093 -0.33011 2.02712 1.69001 9.87722 R13 2.84131 0.00058 0.00200 0.00761 0.01218 2.85350 R14 2.07776 -0.00001 -0.00058 0.00490 0.00431 2.08207 R15 2.07691 -0.00026 -0.00136 -0.00437 -0.00697 2.06993 R16 2.06337 -0.00008 -0.00003 0.00120 0.00117 2.06454 R17 2.52145 -0.00227 -0.00024 -0.00321 0.00909 2.53054 R18 2.05338 0.00019 0.00035 0.00143 0.00178 2.05516 R19 2.06083 -0.00136 -0.00141 0.00114 0.00736 2.06818 A1 1.92019 -0.00005 -0.00263 -0.00929 -0.01501 1.90519 A2 1.90767 0.00064 0.00417 0.00371 0.00175 1.90943 A3 1.94963 0.00076 0.00120 0.01345 0.02523 1.97487 A4 1.62150 0.00096 -0.01340 0.09480 0.09332 1.71482 A5 1.85767 0.00009 0.00208 0.00428 0.00843 1.86610 A6 1.91103 -0.00059 -0.00287 -0.03203 -0.04122 1.86981 A7 1.71772 -0.00102 0.01625 -0.13515 -0.12041 1.59730 A8 2.40410 -0.00059 -0.00811 0.03640 0.01595 2.42005 A9 2.02013 -0.00007 -0.00146 -0.00961 -0.01820 2.00193 A10 2.17924 0.00074 0.00355 0.01370 0.03139 2.21062 A11 2.08365 -0.00068 -0.00238 -0.00342 -0.01308 2.07057 A12 2.13144 -0.00006 -0.00199 -0.00629 -0.01578 2.11566 A13 2.11761 -0.00011 0.00235 0.01200 0.03800 2.15560 A14 0.98404 0.00007 0.07972 -0.39952 -0.30142 0.68262 A15 2.03413 0.00017 -0.00039 -0.00569 -0.02221 2.01192 A16 1.84100 0.00027 0.00485 0.04997 0.04435 1.88535 A17 1.88913 -0.00056 -0.08448 0.32818 0.22837 2.11750 A18 1.25055 0.00054 0.07243 -0.31430 -0.23643 1.01412 A19 1.95290 0.00044 0.00018 0.01682 0.02729 1.98018 A20 1.90823 -0.00039 -0.00185 -0.02712 -0.03495 1.87328 A21 1.62334 0.00069 -0.01401 0.09926 0.09718 1.72052 A22 1.71510 -0.00087 0.01709 -0.12984 -0.11387 1.60123 A23 2.40440 -0.00054 -0.00799 0.03078 0.01055 2.41495 A24 1.91726 0.00006 -0.00182 -0.01209 -0.01679 1.90047 A25 1.90844 0.00070 0.00375 0.00288 0.00010 1.90855 A26 1.85906 0.00002 0.00165 0.00329 0.00724 1.86630 A27 2.01903 0.00007 -0.00104 -0.01029 -0.01806 2.00098 A28 2.18365 0.00033 0.00190 0.01285 0.02828 2.21193 A29 2.08045 -0.00040 -0.00124 -0.00216 -0.01039 2.07006 A30 0.98039 0.00023 0.08160 -0.40379 -0.30475 0.67564 A31 1.85278 0.00001 0.00106 0.05470 0.04547 1.89825 A32 1.89470 -0.00067 -0.08683 0.34215 0.23974 2.13444 A33 2.13036 -0.00005 -0.00138 -0.00242 -0.01239 2.11797 A34 2.12290 -0.00032 0.00059 0.01295 0.03993 2.16282 A35 2.02986 0.00038 0.00076 -0.01082 -0.02789 2.00197 A36 1.24555 0.00068 0.07470 -0.32566 -0.24546 1.00009 D1 -1.00283 0.00029 0.06100 -0.29361 -0.23567 -1.23850 D2 2.15896 0.00072 0.06981 -0.33317 -0.26821 1.89075 D3 -3.03669 -0.00017 0.05757 -0.29561 -0.23827 3.00823 D4 0.12510 0.00027 0.06638 -0.33517 -0.27081 -0.14571 D5 1.12340 0.00002 0.05637 -0.33167 -0.28161 0.84179 D6 -1.99800 0.00045 0.06518 -0.37123 -0.31415 -2.31215 D7 0.74336 -0.00044 0.07313 -0.40345 -0.33225 0.41112 D8 -2.37804 -0.00001 0.08194 -0.44301 -0.36478 -2.74282 D9 1.22512 -0.00044 0.05046 -0.20398 -0.15109 1.07403 D10 -2.93005 -0.00035 0.04701 -0.22688 -0.17883 -3.10888 D11 -2.92656 -0.00040 0.04598 -0.22893 -0.18204 -3.10860 D12 -0.79855 -0.00031 0.04253 -0.25183 -0.20977 -1.00832 D13 3.12649 -0.00037 -0.00629 0.02276 0.01493 3.14142 D14 -0.01143 -0.00019 -0.00370 0.01470 0.00916 -0.00227 D15 1.59466 -0.00082 -0.06063 0.21146 0.14878 1.74344 D16 0.00577 0.00007 0.00278 -0.01808 -0.01872 -0.01295 D17 -3.13215 0.00025 0.00537 -0.02614 -0.02449 3.12655 D18 -1.52606 -0.00038 -0.05156 0.17062 0.11513 -1.41093 D19 1.03872 -0.00022 0.00997 -0.16064 -0.16104 0.87768 D20 -2.09939 -0.00005 0.01244 -0.16826 -0.16650 -2.26589 D21 -0.02929 -0.00002 -0.03273 0.13836 0.09275 0.06345 D22 -1.90772 -0.00004 0.07887 -0.33196 -0.25306 -2.16078 D23 2.30581 0.00019 0.07528 -0.31280 -0.23651 2.06930 D24 0.11682 0.00015 0.10951 -0.52449 -0.42732 -0.31050 D25 -1.91052 0.00013 0.07980 -0.32333 -0.24251 -2.15303 D26 2.31132 0.00021 0.07365 -0.29922 -0.22407 2.08724 D27 0.11700 0.00014 0.10926 -0.52484 -0.42895 -0.31196 D28 1.13102 -0.00003 0.05475 -0.33847 -0.28978 0.84124 D29 -1.99987 0.00047 0.06673 -0.38274 -0.32334 -2.32321 D30 0.75193 -0.00054 0.07112 -0.40992 -0.34046 0.41147 D31 -2.37895 -0.00003 0.08310 -0.45419 -0.37403 -2.75298 D32 -0.99181 0.00013 0.05823 -0.30694 -0.25176 -1.24357 D33 2.16049 0.00064 0.07021 -0.35120 -0.28533 1.87516 D34 -3.02611 -0.00033 0.05512 -0.30565 -0.25099 3.00609 D35 0.12619 0.00018 0.06709 -0.34992 -0.28455 -0.15836 D36 1.59564 -0.00078 -0.06144 0.22019 0.15713 1.75277 D37 -3.14124 -0.00058 -0.01110 0.03690 0.02304 -3.11819 D38 -0.01233 -0.00023 -0.00368 0.00851 0.00271 -0.00962 D39 -1.53490 -0.00026 -0.04909 0.17453 0.12241 -1.41249 D40 0.01141 -0.00006 0.00125 -0.00876 -0.01168 -0.00027 D41 3.14031 0.00029 0.00867 -0.03715 -0.03201 3.10831 D42 -0.02938 -0.00002 -0.03274 0.13842 0.09400 0.06461 D43 1.03745 -0.00010 0.01093 -0.15825 -0.15991 0.87754 D44 -2.11614 0.00022 0.01798 -0.18504 -0.17895 -2.29509 Item Value Threshold Converged? Maximum Force 0.002273 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 1.066049 0.001800 NO RMS Displacement 0.256018 0.001200 NO Predicted change in Energy=-2.701783D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.355050 -0.498368 0.015610 2 6 0 -0.737645 0.449399 -0.411419 3 1 0 1.333841 -0.054132 -0.225989 4 1 0 0.276070 -1.427105 -0.558944 5 1 0 -0.821921 1.352835 0.196977 6 6 0 -1.575441 0.290716 -1.444540 7 1 0 -2.334954 1.034264 -1.673516 8 1 0 -1.552597 -0.574105 -2.112617 9 6 0 0.348938 -0.788281 1.533141 10 6 0 -0.921908 -1.446850 2.014134 11 1 0 1.198840 -1.457308 1.742907 12 1 0 0.519036 0.131728 2.102760 13 1 0 -1.246765 -2.301449 1.416049 14 6 0 -1.646124 -1.102470 3.086569 15 1 0 -2.540758 -1.654070 3.366067 16 1 0 -1.384583 -0.282364 3.762447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508177 0.000000 3 H 1.101702 2.139855 0.000000 4 H 1.094944 2.137908 1.764878 0.000000 5 H 2.201161 1.092449 2.608787 3.083030 0.000000 6 C 2.545876 1.339561 3.172965 2.676431 2.095344 7 H 3.526787 2.118101 4.091454 3.757400 2.426829 8 H 2.859056 2.146109 3.487299 2.546671 3.095353 9 C 1.544988 2.548299 2.145588 2.188658 2.782198 10 C 2.554278 3.084318 3.470766 2.838356 3.339206 11 H 2.148279 3.467942 2.421504 2.480107 3.790815 12 H 2.186345 2.828649 2.474171 3.094133 2.630833 13 H 2.788932 3.341558 3.795557 2.642745 3.875619 14 C 3.714892 3.933135 4.577362 4.134003 3.880409 15 H 4.576780 4.684570 5.520434 4.836501 4.694572 16 H 4.136637 4.286626 4.832136 4.768922 3.962706 6 7 8 9 10 6 C 0.000000 7 H 1.087269 0.000000 8 H 1.093052 1.841668 0.000000 9 C 3.705948 4.561534 4.117433 0.000000 10 C 3.925387 4.663838 4.264918 1.510005 0.000000 11 H 4.572968 5.510678 4.818248 1.101786 2.138046 12 H 4.122554 4.818723 4.749659 1.095361 2.139178 13 H 3.874315 4.675098 3.940651 2.202193 1.092509 14 C 4.740982 5.262939 5.226801 2.547965 1.339106 15 H 5.277876 5.715496 5.670870 3.529809 2.119278 16 H 5.241904 5.673307 5.884702 2.868946 2.150975 11 12 13 14 15 11 H 0.000000 12 H 1.765407 0.000000 13 H 2.607756 3.083825 0.000000 14 C 3.166253 2.679374 2.094678 0.000000 15 H 4.081416 3.761298 2.428186 1.087544 0.000000 16 H 3.483261 2.559257 3.098593 1.094435 1.837236 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.764579 -1.047806 0.137494 2 6 0 -1.474476 0.142307 -0.457717 3 1 0 -1.172685 -1.970631 -0.304762 4 1 0 -0.968084 -1.092532 1.212430 5 1 0 -1.226328 0.346697 -1.501792 6 6 0 -2.362176 0.934301 0.158039 7 1 0 -2.822476 1.773070 -0.358433 8 1 0 -2.678320 0.794349 1.194971 9 6 0 0.756238 -1.046568 -0.134725 10 6 0 1.471529 0.145087 0.455557 11 1 0 1.169803 -1.966466 0.308765 12 1 0 0.956006 -1.093429 -1.210695 13 1 0 1.225657 0.352859 1.499566 14 6 0 2.368139 0.926571 -0.159730 15 1 0 2.847853 1.753700 0.358422 16 1 0 2.700521 0.779034 -1.191982 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1317437 1.9778310 1.6610967 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.4739929381 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.72D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair\chair_ts_opt_hf_321g_reopt_631g_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999663 0.001057 0.025945 0.000103 Ang= 2.98 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609712269 A.U. after 13 cycles NFock= 13 Conv=0.75D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001464473 0.006032923 -0.000668862 2 6 -0.002372136 -0.000268842 -0.004508137 3 1 -0.000595110 -0.000814079 -0.001076768 4 1 0.000717894 -0.002267367 0.000372111 5 1 -0.001073667 -0.000155890 -0.000530588 6 6 0.002758053 -0.000491009 0.003019963 7 1 0.000632953 0.000614416 0.000170392 8 1 0.001706701 0.000933467 0.003940596 9 6 -0.003467268 -0.005573881 0.001570955 10 6 -0.001041394 0.000964391 0.003932903 11 1 -0.000241284 0.001085879 0.000833595 12 1 0.001238169 0.001699210 -0.000386793 13 1 -0.001155186 0.000605987 0.000460802 14 6 0.002773717 -0.000475199 -0.000589803 15 1 0.000163836 -0.000639070 -0.001140619 16 1 0.001419194 -0.001250936 -0.005399745 ------------------------------------------------------------------- Cartesian Forces: Max 0.006032923 RMS 0.002168546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006111192 RMS 0.001286880 Search for a local minimum. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 23 22 DE= 3.11D-04 DEPred=-2.70D-04 R=-1.15D+00 Trust test=-1.15D+00 RLast= 2.93D+00 DXMaxT set to 1.50D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.48483. Iteration 1 RMS(Cart)= 0.08932946 RMS(Int)= 0.08667634 Iteration 2 RMS(Cart)= 0.02939163 RMS(Int)= 0.05408294 Iteration 3 RMS(Cart)= 0.02833956 RMS(Int)= 0.02367929 Iteration 4 RMS(Cart)= 0.02185263 RMS(Int)= 0.00271319 Iteration 5 RMS(Cart)= 0.00009642 RMS(Int)= 0.00271255 Iteration 6 RMS(Cart)= 0.00000023 RMS(Int)= 0.00271255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85004 -0.00109 -0.00352 0.00000 -0.00401 2.84604 R2 2.08192 -0.00062 -0.00209 0.00000 -0.00209 2.07982 R3 2.06915 0.00173 0.00377 0.00000 0.00426 2.07340 R4 2.91960 0.00254 0.00384 0.00000 0.00305 2.92266 R5 4.13159 0.00012 -0.00446 0.00000 -0.00594 4.12565 R6 2.06443 -0.00034 -0.00068 0.00000 -0.00068 2.06375 R7 2.53140 -0.00611 -0.00483 0.00000 -0.00850 2.52290 R8 4.13596 0.00009 -0.00672 0.00000 -0.00821 4.12775 R9 2.05464 -0.00006 -0.00067 0.00000 -0.00067 2.05397 R10 2.06557 -0.00189 -0.00287 0.00000 -0.00466 2.06091 R11 9.90576 -0.00185 -0.82801 0.00000 -0.82551 9.08026 R12 9.87722 -0.00128 -0.81936 0.00000 -0.81731 9.05991 R13 2.85350 -0.00185 -0.00591 0.00000 -0.00627 2.84722 R14 2.08207 -0.00069 -0.00209 0.00000 -0.00209 2.07998 R15 2.06993 0.00155 0.00338 0.00000 0.00391 2.07384 R16 2.06454 -0.00038 -0.00057 0.00000 -0.00057 2.06398 R17 2.53054 -0.00583 -0.00441 0.00000 -0.00798 2.52257 R18 2.05516 -0.00010 -0.00086 0.00000 -0.00086 2.05430 R19 2.06818 -0.00232 -0.00357 0.00000 -0.00570 2.06248 A1 1.90519 -0.00070 0.00727 0.00000 0.00750 1.91269 A2 1.90943 0.00117 -0.00085 0.00000 0.00080 1.91023 A3 1.97487 0.00173 -0.01223 0.00000 -0.01458 1.96029 A4 1.71482 0.00161 -0.04524 0.00000 -0.04871 1.66611 A5 1.86610 -0.00037 -0.00409 0.00000 -0.00429 1.86181 A6 1.86981 0.00057 0.01999 0.00000 0.02185 1.89166 A7 1.59730 -0.00029 0.05838 0.00000 0.05899 1.65629 A8 2.42005 -0.00180 -0.00773 0.00000 -0.00427 2.41577 A9 2.00193 0.00074 0.00882 0.00000 0.01102 2.01295 A10 2.21062 0.00074 -0.01522 0.00000 -0.01948 2.19114 A11 2.07057 -0.00148 0.00634 0.00000 0.00852 2.07909 A12 2.11566 -0.00058 0.00765 0.00000 0.01082 2.12648 A13 2.15560 -0.00036 -0.01842 0.00000 -0.02612 2.12948 A14 0.68262 -0.00052 0.14614 0.00000 0.14044 0.82306 A15 2.01192 0.00094 0.01077 0.00000 0.01531 2.02723 A16 1.88535 0.00059 -0.02150 0.00000 -0.01888 1.86647 A17 2.11750 -0.00115 -0.11072 0.00000 -0.10544 2.01206 A18 1.01412 0.00112 0.11463 0.00000 0.11354 1.12766 A19 1.98018 0.00144 -0.01323 0.00000 -0.01561 1.96457 A20 1.87328 0.00042 0.01694 0.00000 0.01876 1.89205 A21 1.72052 0.00129 -0.04711 0.00000 -0.05064 1.66987 A22 1.60123 -0.00042 0.05521 0.00000 0.05572 1.65696 A23 2.41495 -0.00160 -0.00511 0.00000 -0.00167 2.41328 A24 1.90047 -0.00039 0.00814 0.00000 0.00835 1.90882 A25 1.90855 0.00127 -0.00005 0.00000 0.00170 1.91024 A26 1.86630 -0.00045 -0.00351 0.00000 -0.00375 1.86254 A27 2.00098 0.00090 0.00875 0.00000 0.01081 2.01179 A28 2.21193 0.00054 -0.01371 0.00000 -0.01774 2.19419 A29 2.07006 -0.00143 0.00504 0.00000 0.00713 2.07719 A30 0.67564 -0.00038 0.14775 0.00000 0.14220 0.81784 A31 1.89825 0.00001 -0.02204 0.00000 -0.01927 1.87898 A32 2.13444 -0.00133 -0.11623 0.00000 -0.11092 2.02352 A33 2.11797 -0.00087 0.00601 0.00000 0.00931 2.12727 A34 2.16282 -0.00062 -0.01936 0.00000 -0.02781 2.13501 A35 2.00197 0.00151 0.01352 0.00000 0.01872 2.02068 A36 1.00009 0.00131 0.11900 0.00000 0.11787 1.11796 D1 -1.23850 -0.00093 0.11426 0.00000 0.11544 -1.12306 D2 1.89075 -0.00076 0.13003 0.00000 0.13153 2.02229 D3 3.00823 -0.00076 0.11552 0.00000 0.11586 3.12409 D4 -0.14571 -0.00059 0.13129 0.00000 0.13196 -0.01375 D5 0.84179 0.00041 0.13653 0.00000 0.13874 0.98053 D6 -2.31215 0.00058 0.15231 0.00000 0.15484 -2.15731 D7 0.41112 -0.00079 0.16108 0.00000 0.16201 0.57313 D8 -2.74282 -0.00061 0.17685 0.00000 0.17811 -2.56471 D9 1.07403 -0.00048 0.07325 0.00000 0.07350 1.14753 D10 -3.10888 0.00020 0.08670 0.00000 0.08705 -3.02183 D11 -3.10860 0.00008 0.08826 0.00000 0.08864 -3.01996 D12 -1.00832 0.00076 0.10170 0.00000 0.10219 -0.90613 D13 3.14142 -0.00023 -0.00724 0.00000 -0.00627 3.13515 D14 -0.00227 0.00010 -0.00444 0.00000 -0.00328 -0.00554 D15 1.74344 -0.00163 -0.07213 0.00000 -0.07080 1.67264 D16 -0.01295 -0.00004 0.00908 0.00000 0.01039 -0.00256 D17 3.12655 0.00029 0.01187 0.00000 0.01338 3.13993 D18 -1.41093 -0.00144 -0.05582 0.00000 -0.05414 -1.46506 D19 0.87768 -0.00104 0.07808 0.00000 0.08236 0.96004 D20 -2.26589 -0.00074 0.08072 0.00000 0.08519 -2.18070 D21 0.06345 0.00005 -0.04497 0.00000 -0.04116 0.02229 D22 -2.16078 -0.00107 0.12269 0.00000 0.12161 -2.03917 D23 2.06930 0.00043 0.11467 0.00000 0.11507 2.18437 D24 -0.31050 -0.00053 0.20718 0.00000 0.21198 -0.09852 D25 -2.15303 -0.00088 0.11757 0.00000 0.11607 -2.03696 D26 2.08724 0.00044 0.10864 0.00000 0.10866 2.19590 D27 -0.31196 -0.00051 0.20797 0.00000 0.21313 -0.09882 D28 0.84124 0.00031 0.14049 0.00000 0.14263 0.98387 D29 -2.32321 0.00056 0.15677 0.00000 0.15915 -2.16406 D30 0.41147 -0.00093 0.16507 0.00000 0.16593 0.57740 D31 -2.75298 -0.00068 0.18134 0.00000 0.18245 -2.57054 D32 -1.24357 -0.00087 0.12206 0.00000 0.12322 -1.12035 D33 1.87516 -0.00062 0.13833 0.00000 0.13975 2.01491 D34 3.00609 -0.00083 0.12168 0.00000 0.12204 3.12813 D35 -0.15836 -0.00057 0.13796 0.00000 0.13856 -0.01981 D36 1.75277 -0.00144 -0.07618 0.00000 -0.07506 1.67771 D37 -3.11819 -0.00056 -0.01117 0.00000 -0.00999 -3.12818 D38 -0.00962 0.00023 -0.00131 0.00000 -0.00010 -0.00972 D39 -1.41249 -0.00115 -0.05935 0.00000 -0.05795 -1.47043 D40 -0.00027 -0.00027 0.00566 0.00000 0.00712 0.00685 D41 3.10831 0.00052 0.01552 0.00000 0.01701 3.12532 D42 0.06461 0.00005 -0.04557 0.00000 -0.04212 0.02250 D43 0.87754 -0.00100 0.07753 0.00000 0.08215 0.95969 D44 -2.29509 -0.00030 0.08676 0.00000 0.09138 -2.20371 Item Value Threshold Converged? Maximum Force 0.006111 0.000450 NO RMS Force 0.001287 0.000300 NO Maximum Displacement 0.511630 0.001800 NO RMS Displacement 0.124806 0.001200 NO Predicted change in Energy=-8.603915D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.384208 -0.497437 0.015508 2 6 0 -0.681791 0.491680 -0.376285 3 1 0 1.373998 -0.100183 -0.256184 4 1 0 0.249661 -1.424768 -0.555280 5 1 0 -0.647831 1.448141 0.149723 6 6 0 -1.634950 0.285012 -1.287967 7 1 0 -2.380123 1.041483 -1.520014 8 1 0 -1.711843 -0.651284 -1.841874 9 6 0 0.378470 -0.796800 1.532851 10 6 0 -0.876325 -1.501956 1.978214 11 1 0 1.252216 -1.424015 1.766656 12 1 0 0.496436 0.133786 2.102450 13 1 0 -1.093692 -2.438535 1.460053 14 6 0 -1.709236 -1.081874 2.933048 15 1 0 -2.593652 -1.648351 3.213533 16 1 0 -1.536464 -0.162460 3.495203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506057 0.000000 3 H 1.100595 2.142661 0.000000 4 H 1.097199 2.138320 1.762985 0.000000 5 H 2.206443 1.092088 2.578732 3.091298 0.000000 6 C 2.527503 1.335060 3.204172 2.648006 2.096240 7 H 3.516765 2.120078 4.122389 3.732140 2.440129 8 H 2.804812 2.124929 3.512910 2.470040 3.083207 9 C 1.546603 2.535574 2.162636 2.184314 2.829505 10 C 2.539728 3.091294 3.467197 2.773517 3.478313 11 H 2.162985 3.464458 2.420587 2.529131 3.804462 12 H 2.183201 2.767750 2.527451 3.090877 2.617254 13 H 2.835271 3.482522 3.808261 2.625622 4.125773 14 C 3.638147 3.805706 4.543263 4.015381 3.908253 15 H 4.518807 4.595839 5.493450 4.726348 4.770891 16 H 3.988668 4.018307 4.748428 4.603269 3.817845 6 7 8 9 10 6 C 0.000000 7 H 1.086912 0.000000 8 H 1.090585 1.848148 0.000000 9 C 3.630591 4.506563 3.972323 0.000000 10 C 3.799567 4.579094 4.001851 1.506686 0.000000 11 H 4.537314 5.484047 4.733312 1.100679 2.140448 12 H 4.007569 4.713890 4.588085 1.097429 2.139056 13 H 3.906698 4.758806 3.805141 2.206322 1.092209 14 C 4.437439 4.978805 4.794297 2.529888 1.334884 15 H 4.992044 5.448603 5.227702 3.518997 2.120532 16 H 4.805065 5.226246 5.362285 2.814283 2.128683 11 12 13 14 15 11 H 0.000000 12 H 1.763719 0.000000 13 H 2.574207 3.091605 0.000000 14 C 3.201207 2.651925 2.095027 0.000000 15 H 4.115152 3.736196 2.439050 1.087088 0.000000 16 H 3.515129 2.481976 3.085191 1.091417 1.845225 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.761128 -1.072709 0.157544 2 6 0 -1.474877 0.097282 -0.466869 3 1 0 -1.193646 -2.012278 -0.218552 4 1 0 -0.924020 -1.063269 1.242543 5 1 0 -1.361661 0.190294 -1.549083 6 6 0 -2.207686 0.999660 0.189707 7 1 0 -2.693273 1.826266 -0.322449 8 1 0 -2.353195 0.951138 1.269452 9 6 0 0.753199 -1.072611 -0.156770 10 6 0 1.472597 0.096105 0.465060 11 1 0 1.186661 -2.011094 0.221192 12 1 0 0.914207 -1.065225 -1.242299 13 1 0 1.364148 0.187679 1.548007 14 6 0 2.213509 0.993000 -0.189573 15 1 0 2.716675 1.807640 0.325156 16 1 0 2.370421 0.944491 -1.268562 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6918056 2.1448180 1.7540761 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0601320939 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.74D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair\chair_ts_opt_hf_321g_reopt_631g_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999882 0.000484 0.015373 0.000162 Ang= 1.76 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 -0.000591 -0.010855 0.000051 Ang= -1.25 deg. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610505539 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001020797 0.003104444 -0.000271920 2 6 -0.000495998 -0.000417182 -0.002865073 3 1 -0.000238914 0.000018848 0.000218619 4 1 0.000481309 -0.000892683 0.000569213 5 1 -0.000568668 -0.000099450 -0.000162748 6 6 0.001150831 -0.000352209 0.000670350 7 1 0.000287454 0.000260849 -0.000002643 8 1 0.000479831 0.000909922 0.001267574 9 6 -0.001810874 -0.002743299 0.000669240 10 6 0.000103725 0.000314609 0.002598175 11 1 -0.000179873 0.000191715 -0.000201398 12 1 0.000683672 0.000564057 -0.000572089 13 1 -0.000637371 0.000410661 0.000005881 14 6 0.001367303 0.000031316 0.000995431 15 1 0.000010168 -0.000265213 -0.000699201 16 1 0.000388200 -0.001036385 -0.002219411 ------------------------------------------------------------------- Cartesian Forces: Max 0.003104444 RMS 0.001074273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002730438 RMS 0.000638362 Search for a local minimum. Step number 24 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 22 24 ITU= 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00031 0.00455 0.01006 0.01872 0.02241 Eigenvalues --- 0.02531 0.02705 0.02802 0.03082 0.04378 Eigenvalues --- 0.04502 0.05376 0.06146 0.06549 0.07903 Eigenvalues --- 0.08474 0.09750 0.10225 0.11099 0.12645 Eigenvalues --- 0.13313 0.13429 0.13800 0.14768 0.16010 Eigenvalues --- 0.16303 0.18459 0.19160 0.26734 0.32834 Eigenvalues --- 0.35327 0.36494 0.36546 0.36903 0.36949 Eigenvalues --- 0.36955 0.37392 0.39690 0.42209 0.42679 Eigenvalues --- 0.47626 0.52978 RFO step: Lambda=-2.18958939D-04 EMin= 3.12835270D-04 Quartic linear search produced a step of 0.00154. Iteration 1 RMS(Cart)= 0.01211666 RMS(Int)= 0.00007120 Iteration 2 RMS(Cart)= 0.00007255 RMS(Int)= 0.00004439 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84604 -0.00064 0.00001 0.00016 0.00016 2.84620 R2 2.07982 -0.00026 0.00000 -0.00009 -0.00009 2.07974 R3 2.07340 0.00072 -0.00001 0.00137 0.00137 2.07477 R4 2.92266 0.00128 -0.00001 0.00009 0.00005 2.92271 R5 4.12565 -0.00029 0.00001 -0.00877 -0.00874 4.11692 R6 2.06375 -0.00018 0.00000 0.00044 0.00044 2.06418 R7 2.52290 -0.00273 0.00000 -0.00398 -0.00393 2.51897 R8 4.12775 -0.00033 0.00001 -0.00836 -0.00832 4.11943 R9 2.05397 -0.00001 0.00000 0.00042 0.00042 2.05439 R10 2.06091 -0.00126 0.00000 -0.00305 -0.00302 2.05788 R11 9.08026 -0.00015 0.00136 0.03480 0.03613 9.11639 R12 9.05991 0.00024 0.00134 0.03675 0.03807 9.09798 R13 2.84722 -0.00091 0.00001 0.00025 0.00026 2.84749 R14 2.07998 -0.00029 0.00000 -0.00012 -0.00012 2.07986 R15 2.07384 0.00062 0.00000 0.00135 0.00135 2.07519 R16 2.06398 -0.00023 0.00000 0.00029 0.00029 2.06427 R17 2.52257 -0.00264 0.00000 -0.00383 -0.00379 2.51878 R18 2.05430 -0.00005 0.00000 0.00041 0.00042 2.05471 R19 2.06248 -0.00152 0.00000 -0.00380 -0.00377 2.05871 A1 1.91269 -0.00026 -0.00001 -0.00351 -0.00346 1.90924 A2 1.91023 0.00068 0.00000 0.00483 0.00473 1.91496 A3 1.96029 0.00109 0.00002 0.01124 0.01123 1.97152 A4 1.66611 0.00111 0.00007 0.01504 0.01511 1.68122 A5 1.86181 -0.00009 0.00001 -0.00042 -0.00043 1.86138 A6 1.89166 -0.00004 -0.00003 -0.00599 -0.00604 1.88562 A7 1.65629 -0.00057 -0.00009 -0.01467 -0.01475 1.64154 A8 2.41577 -0.00097 0.00002 -0.00369 -0.00388 2.41189 A9 2.01295 0.00025 -0.00001 0.00238 0.00238 2.01532 A10 2.19114 0.00054 0.00002 0.00079 0.00079 2.19193 A11 2.07909 -0.00079 -0.00001 -0.00316 -0.00316 2.07593 A12 2.12648 -0.00025 -0.00001 -0.00090 -0.00087 2.12561 A13 2.12948 -0.00013 0.00002 -0.00197 -0.00199 2.12749 A14 0.82306 -0.00019 -0.00025 -0.00776 -0.00801 0.81504 A15 2.02723 0.00038 -0.00001 0.00286 0.00286 2.03008 A16 1.86647 0.00036 0.00004 0.01233 0.01237 1.87884 A17 2.01206 -0.00064 0.00019 -0.00984 -0.00966 2.00240 A18 1.12766 0.00062 -0.00019 0.00982 0.00962 1.13728 A19 1.96457 0.00079 0.00002 0.01033 0.01031 1.97489 A20 1.89205 -0.00002 -0.00002 -0.00569 -0.00574 1.88631 A21 1.66987 0.00081 0.00007 0.01436 0.01443 1.68431 A22 1.65696 -0.00056 -0.00009 -0.01403 -0.01412 1.64284 A23 2.41328 -0.00083 0.00001 -0.00407 -0.00426 2.40902 A24 1.90882 -0.00005 -0.00001 -0.00234 -0.00229 1.90653 A25 1.91024 0.00076 0.00000 0.00521 0.00512 1.91537 A26 1.86254 -0.00017 0.00001 -0.00106 -0.00108 1.86147 A27 2.01179 0.00039 -0.00001 0.00282 0.00281 2.01460 A28 2.19419 0.00023 0.00002 0.00003 0.00005 2.19424 A29 2.07719 -0.00061 -0.00001 -0.00285 -0.00286 2.07433 A30 0.81784 -0.00004 -0.00025 -0.00783 -0.00810 0.80974 A31 1.87898 -0.00004 0.00004 0.00819 0.00824 1.88722 A32 2.02352 -0.00078 0.00020 -0.01078 -0.01059 2.01293 A33 2.12727 -0.00040 0.00000 -0.00007 -0.00006 2.12722 A34 2.13501 -0.00033 0.00002 -0.00321 -0.00324 2.13177 A35 2.02068 0.00075 -0.00001 0.00346 0.00344 2.02413 A36 1.11796 0.00078 -0.00020 0.01067 0.01047 1.12843 D1 -1.12306 -0.00020 -0.00019 0.00864 0.00843 -1.11463 D2 2.02229 0.00011 -0.00021 0.00541 0.00518 2.02747 D3 3.12409 -0.00034 -0.00019 0.00838 0.00822 3.13231 D4 -0.01375 -0.00003 -0.00021 0.00516 0.00498 -0.00877 D5 0.98053 0.00029 -0.00022 0.00602 0.00575 0.98628 D6 -2.15731 0.00060 -0.00025 0.00280 0.00250 -2.15481 D7 0.57313 -0.00044 -0.00026 -0.00199 -0.00230 0.57083 D8 -2.56471 -0.00013 -0.00029 -0.00521 -0.00554 -2.57025 D9 1.14753 -0.00054 -0.00012 -0.00908 -0.00925 1.13828 D10 -3.02183 -0.00012 -0.00014 -0.00932 -0.00951 -3.03134 D11 -3.01996 -0.00019 -0.00014 -0.01040 -0.01059 -3.03055 D12 -0.90613 0.00023 -0.00017 -0.01064 -0.01085 -0.91698 D13 3.13515 -0.00023 0.00001 0.00951 0.00949 -3.13854 D14 -0.00554 0.00001 0.00001 0.01200 0.01197 0.00643 D15 1.67264 -0.00091 0.00012 -0.00481 -0.00475 1.66789 D16 -0.00256 0.00008 -0.00001 0.00616 0.00613 0.00358 D17 3.13993 0.00032 -0.00002 0.00865 0.00861 -3.13464 D18 -1.46506 -0.00060 0.00009 -0.00816 -0.00811 -1.47317 D19 0.96004 -0.00050 -0.00012 -0.01300 -0.01315 0.94689 D20 -2.18070 -0.00028 -0.00013 -0.01065 -0.01080 -2.19150 D21 0.02229 0.00001 0.00008 0.00067 0.00073 0.02302 D22 -2.03917 -0.00043 -0.00020 -0.00766 -0.00790 -2.04707 D23 2.18437 0.00021 -0.00019 0.00337 0.00323 2.18760 D24 -0.09852 -0.00012 -0.00033 -0.00351 -0.00380 -0.10231 D25 -2.03696 -0.00028 -0.00019 -0.00662 -0.00685 -2.04380 D26 2.19590 0.00023 -0.00018 -0.00024 -0.00039 2.19551 D27 -0.09882 -0.00012 -0.00033 -0.00349 -0.00378 -0.10260 D28 0.98387 0.00021 -0.00023 0.00281 0.00253 0.98640 D29 -2.16406 0.00059 -0.00025 0.00195 0.00165 -2.16241 D30 0.57740 -0.00057 -0.00027 -0.00521 -0.00552 0.57188 D31 -2.57054 -0.00019 -0.00030 -0.00607 -0.00640 -2.57694 D32 -1.12035 -0.00025 -0.00020 0.00488 0.00465 -1.11570 D33 2.01491 0.00013 -0.00022 0.00401 0.00377 2.01868 D34 3.12813 -0.00045 -0.00020 0.00452 0.00434 3.13247 D35 -0.01981 -0.00007 -0.00022 0.00366 0.00346 -0.01635 D36 1.67771 -0.00081 0.00013 -0.00378 -0.00371 1.67400 D37 -3.12818 -0.00050 0.00002 0.00336 0.00335 -3.12483 D38 -0.00972 0.00006 0.00000 0.01339 0.01336 0.00364 D39 -1.47043 -0.00041 0.00010 -0.00465 -0.00460 -1.47504 D40 0.00685 -0.00010 -0.00001 0.00248 0.00246 0.00932 D41 3.12532 0.00046 -0.00002 0.01252 0.01246 3.13779 D42 0.02250 0.00001 0.00008 0.00066 0.00072 0.02322 D43 0.95969 -0.00041 -0.00012 -0.01373 -0.01387 0.94583 D44 -2.20371 0.00010 -0.00013 -0.00430 -0.00445 -2.20816 Item Value Threshold Converged? Maximum Force 0.002730 0.000450 NO RMS Force 0.000638 0.000300 NO Maximum Displacement 0.048687 0.001800 NO RMS Displacement 0.012123 0.001200 NO Predicted change in Energy=-1.104594D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.378555 -0.490384 0.017419 2 6 0 -0.686390 0.496143 -0.383976 3 1 0 1.368357 -0.085585 -0.242655 4 1 0 0.258072 -1.419144 -0.555575 5 1 0 -0.659172 1.455151 0.138252 6 6 0 -1.630231 0.288098 -1.301972 7 1 0 -2.369234 1.047240 -1.545779 8 1 0 -1.705867 -0.651815 -1.846703 9 6 0 0.371724 -0.802513 1.532211 10 6 0 -0.880830 -1.506279 1.986459 11 1 0 1.244212 -1.435559 1.754407 12 1 0 0.503189 0.126266 2.103183 13 1 0 -1.106655 -2.441967 1.469980 14 6 0 -1.703503 -1.087629 2.947974 15 1 0 -2.585171 -1.654725 3.236597 16 1 0 -1.527976 -0.164860 3.499813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506142 0.000000 3 H 1.100549 2.140179 0.000000 4 H 1.097922 2.142377 1.763245 0.000000 5 H 2.208300 1.092319 2.574846 3.095853 0.000000 6 C 2.526272 1.332980 3.202081 2.652824 2.092658 7 H 3.515426 2.117890 4.117160 3.737150 2.434474 8 H 2.801040 2.120545 3.513465 2.472420 3.078137 9 C 1.546630 2.545168 2.158104 2.179909 2.846562 10 C 2.548570 3.109093 3.470758 2.786867 3.497867 11 H 2.158667 3.468627 2.413731 2.511724 3.819821 12 H 2.178578 2.781702 2.509253 3.085023 2.641585 13 H 2.850343 3.499466 3.822478 2.647928 4.142616 14 C 3.644149 3.826845 4.540983 4.028963 3.930763 15 H 4.527965 4.619539 5.495250 4.745535 4.793802 16 H 3.983452 4.028524 4.732980 4.605364 3.831364 6 7 8 9 10 6 C 0.000000 7 H 1.087136 0.000000 8 H 1.088985 1.848621 0.000000 9 C 3.637286 4.517572 3.969402 0.000000 10 C 3.820363 4.605704 4.012970 1.506824 0.000000 11 H 4.535953 5.487486 4.720722 1.100615 2.138844 12 H 4.021536 4.734335 4.592051 1.098145 2.143440 13 H 3.925698 4.781576 3.816292 2.208458 1.092364 14 C 4.467666 5.019431 4.814444 2.528289 1.332881 15 H 5.028427 5.497123 5.255373 3.517730 2.118882 16 H 4.824186 5.256891 5.371593 2.808366 2.123310 11 12 13 14 15 11 H 0.000000 12 H 1.763535 0.000000 13 H 2.573001 3.096508 0.000000 14 C 3.199169 2.656445 2.091632 0.000000 15 H 4.112067 3.740925 2.434480 1.087308 0.000000 16 H 3.513708 2.482128 3.079440 1.089422 1.845709 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.761693 -1.067643 0.152120 2 6 0 -1.484391 0.100169 -0.466254 3 1 0 -1.186374 -2.006452 -0.234523 4 1 0 -0.925471 -1.071906 1.237749 5 1 0 -1.376487 0.199607 -1.548672 6 6 0 -2.222538 0.993012 0.193143 7 1 0 -2.720997 1.813108 -0.317587 8 1 0 -2.357218 0.943471 1.272632 9 6 0 0.754983 -1.067552 -0.150795 10 6 0 1.482020 0.099915 0.464801 11 1 0 1.180806 -2.005349 0.237231 12 1 0 0.916581 -1.074227 -1.236964 13 1 0 1.375964 0.200521 1.547339 14 6 0 2.228364 0.986607 -0.193467 15 1 0 2.739303 1.799089 0.317468 16 1 0 2.373427 0.935085 -1.271958 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7363756 2.1211351 1.7420657 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.8626597026 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.73D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair\chair_ts_opt_hf_321g_reopt_631g_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000200 -0.000406 -0.000138 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610648273 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000914526 0.001585159 -0.000383097 2 6 0.000928902 -0.000018911 -0.000519667 3 1 -0.000187976 -0.000122791 -0.000020456 4 1 0.000109718 -0.000119617 0.000110423 5 1 -0.000067695 -0.000240397 -0.000129757 6 6 -0.000445916 -0.000146571 -0.000247676 7 1 0.000170895 -0.000078266 0.000061435 8 1 0.000355377 0.000230960 0.000282664 9 6 -0.001344440 -0.001305199 0.000738088 10 6 0.001205073 -0.000294045 0.000305761 11 1 -0.000115635 0.000239966 -0.000008323 12 1 0.000091560 -0.000096781 -0.000061238 13 1 -0.000074776 0.000366578 -0.000036522 14 6 -0.000299678 0.000252988 0.001499875 15 1 0.000095820 -0.000023724 -0.000636602 16 1 0.000493297 -0.000229346 -0.000954908 ------------------------------------------------------------------- Cartesian Forces: Max 0.001585159 RMS 0.000565060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001302067 RMS 0.000262521 Search for a local minimum. Step number 25 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 DE= -1.43D-04 DEPred=-1.10D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 8.56D-02 DXNew= 2.5227D+00 2.5684D-01 Trust test= 1.29D+00 RLast= 8.56D-02 DXMaxT set to 1.50D+00 ITU= 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 1 0 Eigenvalues --- 0.00031 0.00464 0.01083 0.01876 0.02212 Eigenvalues --- 0.02457 0.02693 0.02744 0.02939 0.03681 Eigenvalues --- 0.04414 0.05418 0.06102 0.06421 0.07893 Eigenvalues --- 0.08448 0.09689 0.10156 0.11088 0.12607 Eigenvalues --- 0.12983 0.13396 0.13780 0.14390 0.16007 Eigenvalues --- 0.16370 0.17733 0.18786 0.26777 0.32931 Eigenvalues --- 0.35183 0.36532 0.36590 0.36915 0.36937 Eigenvalues --- 0.36949 0.37387 0.39635 0.42060 0.42801 Eigenvalues --- 0.47630 0.53434 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 RFO step: Lambda=-1.98009761D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.44309 -0.44309 Iteration 1 RMS(Cart)= 0.01286784 RMS(Int)= 0.00005744 Iteration 2 RMS(Cart)= 0.00005022 RMS(Int)= 0.00004466 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84620 -0.00097 0.00007 -0.00291 -0.00285 2.84335 R2 2.07974 -0.00021 -0.00004 -0.00076 -0.00080 2.07894 R3 2.07477 0.00011 0.00061 -0.00029 0.00030 2.07507 R4 2.92271 0.00063 0.00002 0.00437 0.00441 2.92712 R5 4.11692 0.00004 -0.00387 0.00375 -0.00008 4.11683 R6 2.06418 -0.00027 0.00019 -0.00098 -0.00079 2.06339 R7 2.51897 -0.00027 -0.00174 0.00100 -0.00067 2.51830 R8 4.11943 -0.00002 -0.00369 0.00302 -0.00064 4.11879 R9 2.05439 -0.00018 0.00019 -0.00082 -0.00063 2.05376 R10 2.05788 -0.00038 -0.00134 -0.00044 -0.00174 2.05615 R11 9.11639 -0.00002 0.01601 0.05624 0.07221 9.18860 R12 9.09798 0.00026 0.01687 0.05867 0.07550 9.17348 R13 2.84749 -0.00130 0.00012 -0.00379 -0.00368 2.84380 R14 2.07986 -0.00023 -0.00005 -0.00083 -0.00088 2.07898 R15 2.07519 0.00000 0.00060 -0.00059 -0.00001 2.07519 R16 2.06427 -0.00028 0.00013 -0.00099 -0.00086 2.06341 R17 2.51878 -0.00027 -0.00168 0.00084 -0.00076 2.51802 R18 2.05471 -0.00023 0.00018 -0.00098 -0.00079 2.05392 R19 2.05871 -0.00046 -0.00167 -0.00066 -0.00228 2.05642 A1 1.90924 -0.00019 -0.00153 -0.00042 -0.00189 1.90734 A2 1.91496 0.00013 0.00210 -0.00102 0.00099 1.91594 A3 1.97152 0.00048 0.00498 0.00398 0.00896 1.98048 A4 1.68122 0.00043 0.00669 0.00205 0.00877 1.69000 A5 1.86138 0.00000 -0.00019 -0.00046 -0.00066 1.86072 A6 1.88562 0.00002 -0.00268 -0.00191 -0.00461 1.88101 A7 1.64154 -0.00002 -0.00653 0.00111 -0.00543 1.63611 A8 2.41189 -0.00041 -0.00172 -0.00110 -0.00294 2.40895 A9 2.01532 0.00000 0.00105 -0.00004 0.00099 2.01631 A10 2.19193 0.00009 0.00035 -0.00120 -0.00080 2.19113 A11 2.07593 -0.00010 -0.00140 0.00124 -0.00019 2.07574 A12 2.12561 -0.00008 -0.00038 0.00047 0.00012 2.12573 A13 2.12749 -0.00008 -0.00088 -0.00193 -0.00282 2.12467 A14 0.81504 -0.00018 -0.00355 -0.00907 -0.01261 0.80244 A15 2.03008 0.00016 0.00127 0.00146 0.00270 2.03279 A16 1.87884 0.00014 0.00548 0.00453 0.00998 1.88883 A17 2.00240 -0.00021 -0.00428 0.00310 -0.00122 2.00118 A18 1.13728 0.00021 0.00426 -0.00340 0.00086 1.13813 A19 1.97489 0.00024 0.00457 0.00240 0.00697 1.98186 A20 1.88631 0.00004 -0.00254 -0.00179 -0.00437 1.88194 A21 1.68431 0.00022 0.00640 0.00081 0.00723 1.69153 A22 1.64284 -0.00005 -0.00625 0.00084 -0.00543 1.63741 A23 2.40902 -0.00025 -0.00189 -0.00011 -0.00210 2.40691 A24 1.90653 -0.00004 -0.00102 0.00073 -0.00023 1.90630 A25 1.91537 0.00014 0.00227 -0.00136 0.00083 1.91619 A26 1.86147 -0.00002 -0.00048 -0.00038 -0.00087 1.86060 A27 2.01460 0.00008 0.00124 0.00030 0.00151 2.01611 A28 2.19424 -0.00015 0.00002 -0.00268 -0.00260 2.19163 A29 2.07433 0.00008 -0.00127 0.00242 0.00112 2.07544 A30 0.80974 -0.00002 -0.00359 -0.00851 -0.01211 0.79764 A31 1.88722 -0.00020 0.00365 -0.00065 0.00301 1.89023 A32 2.01293 -0.00035 -0.00469 0.00177 -0.00297 2.00996 A33 2.12722 -0.00028 -0.00002 -0.00029 -0.00034 2.12688 A34 2.13177 -0.00023 -0.00144 -0.00340 -0.00486 2.12691 A35 2.02413 0.00052 0.00153 0.00375 0.00526 2.02939 A36 1.12843 0.00034 0.00464 -0.00226 0.00239 1.13082 D1 -1.11463 -0.00010 0.00374 -0.01030 -0.00660 -1.12124 D2 2.02747 0.00007 0.00230 -0.00746 -0.00520 2.02227 D3 3.13231 -0.00006 0.00364 -0.00893 -0.00528 3.12703 D4 -0.00877 0.00011 0.00220 -0.00609 -0.00388 -0.01265 D5 0.98628 0.00011 0.00255 -0.01040 -0.00790 0.97837 D6 -2.15481 0.00029 0.00111 -0.00756 -0.00650 -2.16131 D7 0.57083 0.00001 -0.00102 -0.00842 -0.00950 0.56133 D8 -2.57025 0.00018 -0.00246 -0.00558 -0.00810 -2.57835 D9 1.13828 -0.00002 -0.00410 0.00554 0.00138 1.13966 D10 -3.03134 0.00010 -0.00421 0.00675 0.00248 -3.02886 D11 -3.03055 0.00006 -0.00469 0.00623 0.00149 -3.02906 D12 -0.91698 0.00019 -0.00481 0.00744 0.00259 -0.91439 D13 -3.13854 -0.00016 0.00421 -0.00432 -0.00014 -3.13868 D14 0.00643 0.00000 0.00530 -0.00580 -0.00054 0.00589 D15 1.66789 -0.00034 -0.00210 -0.00440 -0.00659 1.66130 D16 0.00358 0.00002 0.00272 -0.00139 0.00131 0.00488 D17 -3.13464 0.00018 0.00381 -0.00287 0.00091 -3.13373 D18 -1.47317 -0.00016 -0.00359 -0.00147 -0.00514 -1.47832 D19 0.94689 -0.00027 -0.00583 -0.00541 -0.01125 0.93564 D20 -2.19150 -0.00012 -0.00479 -0.00681 -0.01162 -2.20313 D21 0.02302 0.00004 0.00032 0.00419 0.00445 0.02747 D22 -2.04707 -0.00024 -0.00350 -0.01296 -0.01654 -2.06361 D23 2.18760 -0.00002 0.00143 -0.01072 -0.00924 2.17836 D24 -0.10231 -0.00020 -0.00168 -0.01932 -0.02095 -0.12326 D25 -2.04380 -0.00016 -0.00303 -0.01196 -0.01507 -2.05888 D26 2.19551 0.00005 -0.00017 -0.01317 -0.01334 2.18218 D27 -0.10260 -0.00019 -0.00167 -0.01934 -0.02095 -0.12355 D28 0.98640 0.00006 0.00112 -0.01431 -0.01324 0.97316 D29 -2.16241 0.00028 0.00073 -0.00813 -0.00744 -2.16985 D30 0.57188 -0.00010 -0.00245 -0.01282 -0.01532 0.55656 D31 -2.57694 0.00012 -0.00284 -0.00663 -0.00952 -2.58646 D32 -1.11570 -0.00011 0.00206 -0.01412 -0.01210 -1.12780 D33 2.01868 0.00011 0.00167 -0.00794 -0.00630 2.01237 D34 3.13247 -0.00014 0.00192 -0.01331 -0.01139 3.12108 D35 -0.01635 0.00008 0.00153 -0.00713 -0.00559 -0.02194 D36 1.67400 -0.00026 -0.00164 -0.00352 -0.00524 1.66877 D37 -3.12483 -0.00030 0.00149 -0.01025 -0.00879 -3.13362 D38 0.00364 0.00005 0.00592 -0.00461 0.00125 0.00488 D39 -1.47504 -0.00004 -0.00204 0.00285 0.00074 -1.47429 D40 0.00932 -0.00008 0.00109 -0.00388 -0.00281 0.00651 D41 3.13779 0.00028 0.00552 0.00176 0.00722 -3.13818 D42 0.02322 0.00004 0.00032 0.00420 0.00446 0.02767 D43 0.94583 -0.00017 -0.00614 -0.00554 -0.01170 0.93412 D44 -2.20816 0.00017 -0.00197 -0.00024 -0.00224 -2.21040 Item Value Threshold Converged? Maximum Force 0.001302 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.048203 0.001800 NO RMS Displacement 0.012891 0.001200 NO Predicted change in Energy=-4.093848D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.369701 -0.486836 0.018127 2 6 0 -0.689926 0.499446 -0.392199 3 1 0 1.360632 -0.082166 -0.235991 4 1 0 0.253880 -1.416409 -0.554814 5 1 0 -0.670137 1.456814 0.132491 6 6 0 -1.623193 0.292316 -1.320642 7 1 0 -2.359878 1.051005 -1.571287 8 1 0 -1.689407 -0.646875 -1.866008 9 6 0 0.363198 -0.804336 1.534190 10 6 0 -0.883237 -1.510284 1.995370 11 1 0 1.237921 -1.435757 1.749824 12 1 0 0.497726 0.123859 2.105390 13 1 0 -1.118250 -2.439569 1.472431 14 6 0 -1.694391 -1.095273 2.967631 15 1 0 -2.577782 -1.658353 3.257267 16 1 0 -1.507778 -0.175144 3.517855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504636 0.000000 3 H 1.100127 2.137162 0.000000 4 H 1.098081 2.141895 1.762599 0.000000 5 H 2.207288 1.091900 2.574541 3.095417 0.000000 6 C 2.524086 1.332628 3.196861 2.651346 2.091882 7 H 3.513089 2.117358 4.112091 3.735383 2.433674 8 H 2.795622 2.117812 3.504082 2.467343 3.075454 9 C 1.548966 2.553408 2.156373 2.179569 2.854004 10 C 2.554758 3.126798 3.471807 2.793794 3.509900 11 H 2.157088 3.471292 2.406393 2.506006 3.824057 12 H 2.178533 2.790974 2.503821 3.083597 2.651981 13 H 2.853448 3.506867 3.823730 2.653172 4.144640 14 C 3.651062 3.852343 4.541228 4.038132 3.949717 15 H 4.533447 4.640981 5.495300 4.754872 4.807037 16 H 3.983739 4.051232 4.725228 4.607690 3.850405 6 7 8 9 10 6 C 0.000000 7 H 1.086802 0.000000 8 H 1.088066 1.849105 0.000000 9 C 3.646705 4.527849 3.974837 0.000000 10 C 3.846145 4.632678 4.038022 1.504875 0.000000 11 H 4.538719 5.491623 4.718668 1.100150 2.136623 12 H 4.032911 4.747995 4.598868 1.098141 2.142332 13 H 3.939469 4.794785 3.832121 2.207371 1.091910 14 C 4.507745 5.064697 4.854396 2.524495 1.332478 15 H 5.066913 5.541032 5.297193 3.513930 2.117969 16 H 4.862396 5.303666 5.407541 2.798457 2.119106 11 12 13 14 15 11 H 0.000000 12 H 1.762588 0.000000 13 H 2.576068 3.095671 0.000000 14 C 3.193343 2.652381 2.091577 0.000000 15 H 4.108713 3.736556 2.434373 1.086888 0.000000 16 H 3.500563 2.471135 3.076217 1.088213 1.847355 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.761819 -1.059803 0.149633 2 6 0 -1.493428 0.101373 -0.467091 3 1 0 -1.179761 -2.000308 -0.239023 4 1 0 -0.926240 -1.068187 1.235302 5 1 0 -1.381630 0.207387 -1.548066 6 6 0 -2.243249 0.983353 0.193042 7 1 0 -2.748278 1.800106 -0.315878 8 1 0 -2.379883 0.925160 1.270925 9 6 0 0.758348 -1.059387 -0.147668 10 6 0 1.490811 0.103031 0.466279 11 1 0 1.178032 -1.998658 0.242161 12 1 0 0.921192 -1.069773 -1.233618 13 1 0 1.375590 0.214043 1.546403 14 6 0 2.247828 0.978346 -0.194211 15 1 0 2.756981 1.793895 0.312710 16 1 0 2.393054 0.914854 -1.270819 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8048219 2.0922485 1.7284433 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6638545902 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.73D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair\chair_ts_opt_hf_321g_reopt_631g_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000282 0.000287 -0.000362 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610694532 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000283954 0.000209340 0.000416672 2 6 0.000370211 0.000076860 0.000404121 3 1 0.000127563 -0.000093146 -0.000135360 4 1 0.000032567 0.000046649 -0.000064689 5 1 0.000036108 0.000044179 -0.000015597 6 6 -0.000387915 0.000009835 -0.000108770 7 1 0.000031303 -0.000005350 -0.000103498 8 1 0.000058248 -0.000208513 -0.000168400 9 6 -0.000412677 -0.000104242 -0.000305271 10 6 0.000491821 -0.000172197 -0.000520763 11 1 0.000183793 0.000074959 0.000046963 12 1 0.000007173 -0.000141748 0.000145209 13 1 -0.000013856 -0.000007391 -0.000036807 14 6 -0.000536992 0.000110358 0.000738860 15 1 0.000033196 -0.000097371 -0.000153845 16 1 0.000263411 0.000257779 -0.000138824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000738860 RMS 0.000243466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000530713 RMS 0.000107993 Search for a local minimum. Step number 26 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 DE= -4.63D-05 DEPred=-4.09D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 2.5227D+00 3.7319D-01 Trust test= 1.13D+00 RLast= 1.24D-01 DXMaxT set to 1.50D+00 ITU= 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00032 0.00473 0.01039 0.01734 0.02167 Eigenvalues --- 0.02382 0.02653 0.02717 0.02957 0.03395 Eigenvalues --- 0.04358 0.05420 0.06132 0.06586 0.07870 Eigenvalues --- 0.08433 0.09724 0.10045 0.11047 0.12489 Eigenvalues --- 0.12863 0.13398 0.13765 0.14418 0.16007 Eigenvalues --- 0.16363 0.18297 0.18775 0.26809 0.32987 Eigenvalues --- 0.36189 0.36540 0.36659 0.36922 0.36949 Eigenvalues --- 0.37022 0.37311 0.39122 0.42138 0.42898 Eigenvalues --- 0.47624 0.57317 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 RFO step: Lambda=-2.52264833D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13084 -0.11196 -0.01888 Iteration 1 RMS(Cart)= 0.00262094 RMS(Int)= 0.00000931 Iteration 2 RMS(Cart)= 0.00000471 RMS(Int)= 0.00000798 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84335 -0.00017 -0.00037 0.00002 -0.00035 2.84300 R2 2.07894 0.00011 -0.00011 0.00037 0.00026 2.07920 R3 2.07507 0.00003 0.00006 0.00000 0.00007 2.07514 R4 2.92712 -0.00020 0.00058 -0.00193 -0.00135 2.92577 R5 4.11683 -0.00002 -0.00018 -0.00053 -0.00070 4.11613 R6 2.06339 0.00003 -0.00010 0.00007 -0.00003 2.06336 R7 2.51830 0.00045 -0.00016 0.00083 0.00069 2.51899 R8 4.11879 -0.00007 -0.00024 -0.00119 -0.00142 4.11737 R9 2.05376 0.00000 -0.00007 0.00000 -0.00007 2.05369 R10 2.05615 0.00021 -0.00028 0.00062 0.00035 2.05649 R11 9.18860 -0.00003 0.01013 -0.01231 -0.00219 9.18641 R12 9.17348 0.00009 0.01060 -0.01100 -0.00041 9.17306 R13 2.84380 -0.00027 -0.00048 -0.00019 -0.00067 2.84313 R14 2.07898 0.00011 -0.00012 0.00037 0.00025 2.07923 R15 2.07519 -0.00001 0.00002 -0.00006 -0.00004 2.07514 R16 2.06341 0.00003 -0.00011 0.00006 -0.00005 2.06336 R17 2.51802 0.00053 -0.00017 0.00104 0.00089 2.51891 R18 2.05392 -0.00002 -0.00010 -0.00005 -0.00014 2.05378 R19 2.05642 0.00022 -0.00037 0.00056 0.00020 2.05663 A1 1.90734 0.00000 -0.00031 0.00045 0.00015 1.90749 A2 1.91594 -0.00007 0.00022 -0.00115 -0.00094 1.91500 A3 1.98048 0.00004 0.00138 0.00133 0.00272 1.98320 A4 1.69000 0.00003 0.00143 0.00205 0.00348 1.69348 A5 1.86072 -0.00007 -0.00009 -0.00136 -0.00146 1.85926 A6 1.88101 0.00003 -0.00072 0.00022 -0.00050 1.88051 A7 1.63611 0.00008 -0.00099 0.00007 -0.00092 1.63518 A8 2.40895 0.00004 -0.00046 0.00023 -0.00024 2.40871 A9 2.01631 0.00005 0.00017 0.00076 0.00093 2.01724 A10 2.19113 -0.00012 -0.00009 -0.00145 -0.00153 2.18960 A11 2.07574 0.00007 -0.00008 0.00070 0.00061 2.07635 A12 2.12573 0.00000 0.00000 0.00041 0.00042 2.12614 A13 2.12467 0.00003 -0.00041 -0.00075 -0.00116 2.12351 A14 0.80244 -0.00008 -0.00180 0.00041 -0.00138 0.80105 A15 2.03279 -0.00003 0.00041 0.00034 0.00075 2.03354 A16 1.88883 0.00006 0.00154 0.00205 0.00359 1.89241 A17 2.00118 0.00001 -0.00034 -0.00228 -0.00263 1.99856 A18 1.13813 -0.00001 0.00029 0.00230 0.00259 1.14073 A19 1.98186 -0.00003 0.00111 0.00090 0.00201 1.98387 A20 1.88194 -0.00001 -0.00068 -0.00028 -0.00097 1.88097 A21 1.69153 -0.00005 0.00122 0.00150 0.00272 1.69426 A22 1.63741 0.00003 -0.00098 -0.00047 -0.00145 1.63596 A23 2.40691 0.00012 -0.00036 0.00094 0.00057 2.40748 A24 1.90630 0.00007 -0.00007 0.00091 0.00085 1.90715 A25 1.91619 -0.00008 0.00021 -0.00114 -0.00095 1.91525 A26 1.86060 -0.00007 -0.00013 -0.00140 -0.00154 1.85906 A27 2.01611 0.00007 0.00025 0.00069 0.00094 2.01705 A28 2.19163 -0.00016 -0.00034 -0.00134 -0.00167 2.18997 A29 2.07544 0.00009 0.00009 0.00064 0.00073 2.07617 A30 0.79764 -0.00004 -0.00174 0.00048 -0.00126 0.79638 A31 1.89023 -0.00009 0.00055 0.00048 0.00103 1.89127 A32 2.00996 -0.00006 -0.00059 -0.00304 -0.00363 2.00632 A33 2.12688 -0.00012 -0.00005 -0.00026 -0.00031 2.12658 A34 2.12691 -0.00005 -0.00070 -0.00146 -0.00216 2.12475 A35 2.02939 0.00018 0.00075 0.00172 0.00247 2.03186 A36 1.13082 0.00005 0.00051 0.00293 0.00344 1.13426 D1 -1.12124 -0.00002 -0.00070 0.00301 0.00230 -1.11894 D2 2.02227 -0.00003 -0.00058 0.00191 0.00132 2.02359 D3 3.12703 0.00010 -0.00054 0.00505 0.00451 3.13154 D4 -0.01265 0.00010 -0.00041 0.00395 0.00353 -0.00911 D5 0.97837 0.00005 -0.00093 0.00448 0.00355 0.98193 D6 -2.16131 0.00004 -0.00080 0.00339 0.00258 -2.15873 D7 0.56133 0.00008 -0.00129 0.00390 0.00260 0.56393 D8 -2.57835 0.00007 -0.00116 0.00280 0.00163 -2.57672 D9 1.13966 0.00002 0.00001 -0.00222 -0.00223 1.13743 D10 -3.02886 0.00009 0.00015 -0.00069 -0.00055 -3.02941 D11 -3.02906 0.00006 -0.00001 -0.00065 -0.00067 -3.02973 D12 -0.91439 0.00013 0.00013 0.00088 0.00101 -0.91338 D13 -3.13868 0.00006 0.00016 0.00176 0.00192 -3.13676 D14 0.00589 0.00007 0.00016 0.00118 0.00133 0.00722 D15 1.66130 0.00002 -0.00095 -0.00130 -0.00227 1.65903 D16 0.00488 0.00005 0.00029 0.00063 0.00091 0.00580 D17 -3.13373 0.00006 0.00028 0.00005 0.00032 -3.13341 D18 -1.47832 0.00001 -0.00083 -0.00244 -0.00328 -1.48160 D19 0.93564 -0.00006 -0.00172 -0.00016 -0.00188 0.93375 D20 -2.20313 -0.00005 -0.00172 -0.00072 -0.00244 -2.20557 D21 0.02747 0.00003 0.00060 0.00040 0.00098 0.02846 D22 -2.06361 -0.00012 -0.00231 -0.00252 -0.00485 -2.06846 D23 2.17836 -0.00007 -0.00115 -0.00116 -0.00230 2.17606 D24 -0.12326 -0.00010 -0.00281 -0.00157 -0.00437 -0.12763 D25 -2.05888 -0.00007 -0.00210 -0.00219 -0.00431 -2.06318 D26 2.18218 0.00001 -0.00175 -0.00132 -0.00307 2.17910 D27 -0.12355 -0.00010 -0.00281 -0.00155 -0.00434 -0.12790 D28 0.97316 0.00003 -0.00168 0.00354 0.00185 0.97501 D29 -2.16985 0.00005 -0.00094 0.00346 0.00251 -2.16734 D30 0.55656 0.00004 -0.00211 0.00285 0.00073 0.55728 D31 -2.58646 0.00006 -0.00137 0.00277 0.00139 -2.58507 D32 -1.12780 0.00001 -0.00150 0.00265 0.00115 -1.12665 D33 2.01237 0.00002 -0.00075 0.00258 0.00181 2.01419 D34 3.12108 0.00009 -0.00141 0.00446 0.00305 3.12413 D35 -0.02194 0.00011 -0.00067 0.00439 0.00372 -0.01822 D36 1.66877 0.00005 -0.00076 -0.00100 -0.00177 1.66700 D37 -3.13362 0.00000 -0.00109 0.00037 -0.00072 -3.13434 D38 0.00488 0.00011 0.00041 0.00194 0.00235 0.00723 D39 -1.47429 0.00007 0.00001 -0.00107 -0.00108 -1.47537 D40 0.00651 0.00002 -0.00032 0.00029 -0.00003 0.00647 D41 -3.13818 0.00013 0.00118 0.00187 0.00303 -3.13514 D42 0.02767 0.00002 0.00060 0.00038 0.00097 0.02864 D43 0.93412 -0.00005 -0.00179 -0.00049 -0.00228 0.93184 D44 -2.21040 0.00004 -0.00038 0.00100 0.00063 -2.20977 Item Value Threshold Converged? Maximum Force 0.000531 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.008718 0.001800 NO RMS Displacement 0.002621 0.001200 NO Predicted change in Energy=-4.602704D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.368452 -0.484489 0.019405 2 6 0 -0.690739 0.501475 -0.392127 3 1 0 1.359834 -0.079468 -0.232993 4 1 0 0.254410 -1.412674 -0.556203 5 1 0 -0.671493 1.459777 0.130844 6 6 0 -1.622884 0.291937 -1.321678 7 1 0 -2.359115 1.049823 -1.575900 8 1 0 -1.687210 -0.649174 -1.864321 9 6 0 0.361814 -0.806404 1.533807 10 6 0 -0.883935 -1.512310 1.995743 11 1 0 1.237238 -1.438005 1.746725 12 1 0 0.497876 0.119625 2.108109 13 1 0 -1.120441 -2.441336 1.473072 14 6 0 -1.693399 -1.095506 2.969288 15 1 0 -2.577141 -1.657282 3.260098 16 1 0 -1.504186 -0.173551 3.515766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504449 0.000000 3 H 1.100266 2.137211 0.000000 4 H 1.098115 2.141073 1.761779 0.000000 5 H 2.207730 1.091885 2.574479 3.095206 0.000000 6 C 2.523244 1.332992 3.196840 2.648751 2.092563 7 H 3.512653 2.117895 4.112089 3.732852 2.434976 8 H 2.793078 2.117617 3.502895 2.462517 3.075718 9 C 1.548253 2.554924 2.155473 2.178817 2.858601 10 C 2.555543 3.129629 3.472002 2.796102 3.515150 11 H 2.155833 3.471796 2.404149 2.504011 3.827723 12 H 2.178162 2.794601 2.502673 3.083144 2.659512 13 H 2.856432 3.510519 3.826335 2.658255 4.149917 14 C 3.650532 3.854191 4.539733 4.040254 3.953546 15 H 4.533658 4.643004 5.494630 4.758326 4.810382 16 H 3.978442 4.048331 4.718544 4.605326 3.849524 6 7 8 9 10 6 C 0.000000 7 H 1.086764 0.000000 8 H 1.088250 1.849657 0.000000 9 C 3.646803 4.529824 3.971208 0.000000 10 C 3.847939 4.636520 4.036130 1.504520 0.000000 11 H 4.537411 5.492074 4.713205 1.100282 2.137032 12 H 4.036181 4.753902 4.598462 1.098119 2.141317 13 H 3.941302 4.797785 3.830309 2.207662 1.091883 14 C 4.510251 5.069946 4.854177 2.523507 1.332948 15 H 5.069786 5.546425 5.297918 3.513051 2.118150 16 H 4.861238 5.305903 5.404170 2.794749 2.118363 11 12 13 14 15 11 H 0.000000 12 H 1.761666 0.000000 13 H 2.576860 3.095278 0.000000 14 C 3.193838 2.649501 2.092416 0.000000 15 H 4.109485 3.733658 2.435196 1.086813 0.000000 16 H 3.499109 2.464894 3.076152 1.088320 1.848798 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.761407 -1.058726 0.147673 2 6 0 -1.494547 0.101628 -0.468324 3 1 0 -1.177816 -1.999794 -0.241660 4 1 0 -0.928462 -1.068570 1.232962 5 1 0 -1.385114 0.208046 -1.549487 6 6 0 -2.244465 0.982136 0.194394 7 1 0 -2.752892 1.798021 -0.312446 8 1 0 -2.377476 0.922098 1.272815 9 6 0 0.758835 -1.058412 -0.145504 10 6 0 1.491890 0.103671 0.467499 11 1 0 1.176456 -1.998264 0.245510 12 1 0 0.924929 -1.070710 -1.230919 13 1 0 1.377232 0.216410 1.547477 14 6 0 2.248873 0.977600 -0.195807 15 1 0 2.758591 1.793921 0.309137 16 1 0 2.389482 0.911465 -1.272977 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8104541 2.0900375 1.7277955 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6490845889 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.73D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair\chair_ts_opt_hf_321g_reopt_631g_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000086 -0.000089 -0.000092 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.610699758 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064290 0.000031473 0.000001045 2 6 0.000042721 0.000024453 0.000172994 3 1 0.000044288 -0.000028725 -0.000100974 4 1 -0.000020739 0.000005955 -0.000030536 5 1 0.000026215 0.000039814 -0.000020521 6 6 -0.000047305 -0.000009826 0.000149148 7 1 -0.000012359 -0.000026457 -0.000079771 8 1 0.000011538 -0.000053459 -0.000166017 9 6 -0.000080277 0.000036207 0.000023149 10 6 0.000077324 -0.000032500 -0.000194280 11 1 0.000064869 0.000003097 0.000050538 12 1 -0.000030041 -0.000041716 0.000102690 13 1 0.000004135 -0.000040461 0.000011217 14 6 -0.000139686 0.000034790 0.000098117 15 1 0.000006430 -0.000020423 -0.000032735 16 1 0.000117177 0.000077778 0.000015936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194280 RMS 0.000071242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110379 RMS 0.000037990 Search for a local minimum. Step number 27 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 DE= -5.23D-06 DEPred=-4.60D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-02 DXNew= 2.5227D+00 5.9966D-02 Trust test= 1.14D+00 RLast= 2.00D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00031 0.00465 0.01139 0.01448 0.02208 Eigenvalues --- 0.02417 0.02695 0.02716 0.03064 0.03496 Eigenvalues --- 0.04351 0.05553 0.06041 0.06479 0.07816 Eigenvalues --- 0.08433 0.09734 0.09916 0.10991 0.12342 Eigenvalues --- 0.12889 0.13374 0.13756 0.14542 0.16007 Eigenvalues --- 0.16342 0.18232 0.18708 0.26795 0.33025 Eigenvalues --- 0.35880 0.36458 0.36548 0.36876 0.36949 Eigenvalues --- 0.36951 0.37347 0.38904 0.42121 0.42861 Eigenvalues --- 0.47619 0.54389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 RFO step: Lambda=-3.94303971D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19143 -0.11371 -0.15717 0.07945 Iteration 1 RMS(Cart)= 0.00336825 RMS(Int)= 0.00000882 Iteration 2 RMS(Cart)= 0.00000733 RMS(Int)= 0.00000676 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000676 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84300 -0.00005 -0.00030 0.00015 -0.00015 2.84285 R2 2.07920 0.00005 0.00000 0.00021 0.00020 2.07940 R3 2.07514 -0.00001 -0.00007 -0.00005 -0.00012 2.07501 R4 2.92577 0.00000 0.00008 -0.00004 0.00005 2.92582 R5 4.11613 0.00006 0.00055 0.00053 0.00108 4.11721 R6 2.06336 0.00003 -0.00010 0.00011 0.00000 2.06337 R7 2.51899 0.00011 0.00039 -0.00015 0.00024 2.51923 R8 4.11737 0.00002 0.00034 0.00005 0.00039 4.11775 R9 2.05369 0.00001 -0.00010 0.00008 -0.00001 2.05367 R10 2.05649 0.00011 0.00017 0.00018 0.00035 2.05685 R11 9.18641 -0.00004 0.00232 0.01614 0.01847 9.20487 R12 9.17306 0.00003 0.00276 0.01658 0.01934 9.19241 R13 2.84313 -0.00008 -0.00044 0.00019 -0.00025 2.84288 R14 2.07923 0.00006 -0.00001 0.00023 0.00022 2.07945 R15 2.07514 -0.00002 -0.00012 -0.00001 -0.00013 2.07501 R16 2.06336 0.00003 -0.00010 0.00011 0.00001 2.06337 R17 2.51891 0.00011 0.00041 -0.00014 0.00027 2.51917 R18 2.05378 0.00000 -0.00012 0.00006 -0.00007 2.05371 R19 2.05663 0.00011 0.00016 0.00011 0.00027 2.05690 A1 1.90749 -0.00002 0.00016 0.00009 0.00023 1.90773 A2 1.91500 -0.00002 -0.00048 -0.00015 -0.00062 1.91438 A3 1.98320 0.00000 0.00032 0.00017 0.00050 1.98369 A4 1.69348 -0.00001 0.00015 0.00112 0.00127 1.69475 A5 1.85926 -0.00002 -0.00030 -0.00029 -0.00059 1.85867 A6 1.88051 0.00004 0.00003 0.00008 0.00010 1.88061 A7 1.63518 0.00007 0.00057 -0.00068 -0.00011 1.63507 A8 2.40871 0.00000 0.00003 -0.00010 -0.00004 2.40868 A9 2.01724 0.00003 0.00007 0.00033 0.00039 2.01763 A10 2.18960 -0.00005 -0.00042 -0.00029 -0.00070 2.18890 A11 2.07635 0.00002 0.00035 -0.00004 0.00031 2.07665 A12 2.12614 0.00002 0.00016 0.00003 0.00018 2.12632 A13 2.12351 0.00005 -0.00028 0.00035 0.00008 2.12359 A14 0.80105 -0.00003 -0.00061 -0.00371 -0.00431 0.79674 A15 2.03354 -0.00007 0.00013 -0.00037 -0.00026 2.03328 A16 1.89241 0.00004 0.00048 0.00135 0.00182 1.89423 A17 1.99856 0.00005 0.00017 0.00273 0.00289 2.00145 A18 1.14073 -0.00005 -0.00020 -0.00290 -0.00311 1.13762 A19 1.98387 -0.00004 0.00011 -0.00003 0.00008 1.98394 A20 1.88097 0.00002 -0.00007 -0.00008 -0.00015 1.88082 A21 1.69426 -0.00005 -0.00006 0.00083 0.00077 1.69502 A22 1.63596 0.00004 0.00042 -0.00094 -0.00052 1.63543 A23 2.40748 0.00005 0.00028 0.00034 0.00065 2.40813 A24 1.90715 0.00001 0.00033 0.00011 0.00043 1.90758 A25 1.91525 -0.00004 -0.00052 -0.00017 -0.00068 1.91457 A26 1.85906 -0.00001 -0.00028 -0.00024 -0.00052 1.85854 A27 2.01705 0.00005 0.00007 0.00039 0.00045 2.01750 A28 2.18997 -0.00008 -0.00052 -0.00030 -0.00082 2.18915 A29 2.07617 0.00003 0.00045 -0.00009 0.00036 2.07653 A30 0.79638 -0.00001 -0.00054 -0.00361 -0.00414 0.79224 A31 1.89127 -0.00003 -0.00022 0.00074 0.00051 1.89178 A32 2.00632 0.00001 -0.00009 0.00251 0.00242 2.00874 A33 2.12658 -0.00003 -0.00008 -0.00017 -0.00025 2.12632 A34 2.12475 0.00000 -0.00053 -0.00012 -0.00064 2.12412 A35 2.03186 0.00003 0.00061 0.00029 0.00089 2.03275 A36 1.13426 -0.00002 0.00001 -0.00270 -0.00269 1.13157 D1 -1.11894 -0.00002 -0.00074 -0.00262 -0.00336 -1.12230 D2 2.02359 -0.00004 -0.00056 -0.00371 -0.00427 2.01932 D3 3.13154 0.00002 -0.00020 -0.00223 -0.00243 3.12911 D4 -0.00911 0.00000 -0.00002 -0.00331 -0.00334 -0.01246 D5 0.98193 0.00001 -0.00039 -0.00234 -0.00273 0.97919 D6 -2.15873 -0.00001 -0.00021 -0.00343 -0.00364 -2.16237 D7 0.56393 0.00005 -0.00006 -0.00293 -0.00298 0.56095 D8 -2.57672 0.00003 0.00012 -0.00401 -0.00389 -2.58061 D9 1.13743 0.00002 0.00042 -0.00227 -0.00185 1.13558 D10 -3.02941 0.00003 0.00084 -0.00221 -0.00137 -3.03077 D11 -3.02973 0.00003 0.00083 -0.00200 -0.00117 -3.03090 D12 -0.91338 0.00003 0.00126 -0.00194 -0.00068 -0.91406 D13 -3.13676 0.00003 -0.00040 0.00102 0.00062 -3.13614 D14 0.00722 0.00000 -0.00074 -0.00020 -0.00094 0.00628 D15 1.65903 0.00001 -0.00057 0.00156 0.00099 1.66002 D16 0.00580 0.00001 -0.00021 -0.00010 -0.00031 0.00548 D17 -3.13341 -0.00002 -0.00055 -0.00132 -0.00187 -3.13529 D18 -1.48160 -0.00001 -0.00038 0.00044 0.00006 -1.48154 D19 0.93375 0.00000 -0.00019 -0.00164 -0.00183 0.93192 D20 -2.20557 -0.00003 -0.00051 -0.00280 -0.00332 -2.20889 D21 0.02846 0.00001 0.00048 0.00153 0.00201 0.03047 D22 -2.06846 -0.00006 -0.00159 -0.00484 -0.00642 -2.07488 D23 2.17606 -0.00005 -0.00142 -0.00407 -0.00549 2.17056 D24 -0.12763 -0.00003 -0.00216 -0.00713 -0.00931 -0.13694 D25 -2.06318 -0.00003 -0.00145 -0.00433 -0.00578 -2.06896 D26 2.17910 0.00000 -0.00159 -0.00386 -0.00547 2.17364 D27 -0.12790 -0.00003 -0.00216 -0.00714 -0.00931 -0.13721 D28 0.97501 0.00001 -0.00088 -0.00261 -0.00349 0.97152 D29 -2.16734 0.00000 -0.00023 -0.00338 -0.00361 -2.17095 D30 0.55728 0.00003 -0.00061 -0.00326 -0.00386 0.55342 D31 -2.58507 0.00002 0.00004 -0.00403 -0.00399 -2.58905 D32 -1.12665 0.00000 -0.00109 -0.00257 -0.00365 -1.13030 D33 2.01419 -0.00001 -0.00044 -0.00334 -0.00378 2.01041 D34 3.12413 0.00003 -0.00065 -0.00224 -0.00289 3.12124 D35 -0.01822 0.00001 0.00000 -0.00300 -0.00301 -0.02123 D36 1.66700 0.00002 -0.00045 0.00175 0.00130 1.66830 D37 -3.13434 0.00001 -0.00109 0.00051 -0.00057 -3.13491 D38 0.00723 0.00001 -0.00052 -0.00020 -0.00071 0.00652 D39 -1.47537 0.00001 0.00022 0.00096 0.00118 -1.47420 D40 0.00647 0.00000 -0.00042 -0.00028 -0.00070 0.00577 D41 -3.13514 0.00000 0.00015 -0.00099 -0.00083 -3.13598 D42 0.02864 0.00001 0.00047 0.00154 0.00201 0.03065 D43 0.93184 0.00001 -0.00024 -0.00168 -0.00193 0.92991 D44 -2.20977 0.00001 0.00030 -0.00235 -0.00206 -2.21183 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.012442 0.001800 NO RMS Displacement 0.003368 0.001200 NO Predicted change in Energy=-9.816903D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.367279 -0.483922 0.019741 2 6 0 -0.692522 0.501138 -0.392096 3 1 0 1.358601 -0.078438 -0.232613 4 1 0 0.253994 -1.411662 -0.556608 5 1 0 -0.676362 1.458494 0.132714 6 6 0 -1.621347 0.291547 -1.325136 7 1 0 -2.358285 1.048374 -1.580433 8 1 0 -1.681293 -0.648259 -1.870905 9 6 0 0.360778 -0.806619 1.534003 10 6 0 -0.885299 -1.511641 1.995980 11 1 0 1.236134 -1.438719 1.746312 12 1 0 0.497509 0.118502 2.109478 13 1 0 -1.125017 -2.438507 1.470932 14 6 0 -1.691421 -1.095736 2.972872 15 1 0 -2.576049 -1.656092 3.263593 16 1 0 -1.497620 -0.176024 3.521802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504371 0.000000 3 H 1.100372 2.137393 0.000000 4 H 1.098049 2.140505 1.761424 0.000000 5 H 2.207924 1.091887 2.576179 3.094919 0.000000 6 C 2.522832 1.333120 3.195401 2.647350 2.092865 7 H 3.512433 2.118107 4.111151 3.731486 2.435556 8 H 2.792525 2.117937 3.499950 2.460792 3.076163 9 C 1.548278 2.555294 2.155651 2.179022 2.858322 10 C 2.555519 3.129114 3.472144 2.797086 3.512423 11 H 2.155828 3.472110 2.404477 2.503752 3.828209 12 H 2.178732 2.796508 2.503129 3.083620 2.661043 13 H 2.855399 3.507055 3.826271 2.658383 4.144723 14 C 3.651513 3.856270 4.540117 4.042485 3.952333 15 H 4.534285 4.643854 5.494900 4.760549 4.807480 16 H 3.979583 4.052817 4.718385 4.607427 3.851238 6 7 8 9 10 6 C 0.000000 7 H 1.086756 0.000000 8 H 1.088436 1.849663 0.000000 9 C 3.648214 4.531447 3.973478 0.000000 10 C 3.850073 4.638328 4.041267 1.504389 0.000000 11 H 4.537930 5.492968 4.713859 1.100397 2.137318 12 H 4.039315 4.757694 4.602016 1.098051 2.140656 13 H 3.939230 4.794800 3.831749 2.207855 1.091888 14 C 4.516895 5.076859 4.864414 2.522985 1.333090 15 H 5.075548 5.552129 5.308426 3.512555 2.118099 16 H 4.871010 5.317206 5.416459 2.793320 2.118240 11 12 13 14 15 11 H 0.000000 12 H 1.761361 0.000000 13 H 2.578845 3.094935 0.000000 14 C 3.192595 2.647874 2.092767 0.000000 15 H 4.108787 3.732014 2.435427 1.086778 0.000000 16 H 3.495737 2.462102 3.076317 1.088463 1.849401 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.761345 -1.057783 0.146694 2 6 0 -1.494047 0.102852 -0.469103 3 1 0 -1.177410 -1.998860 -0.243282 4 1 0 -0.930211 -1.068195 1.231632 5 1 0 -1.381553 0.212107 -1.549670 6 6 0 -2.247956 0.979973 0.193836 7 1 0 -2.756631 1.796253 -0.312103 8 1 0 -2.385392 0.915827 1.271654 9 6 0 0.759319 -1.057513 -0.144416 10 6 0 1.491370 0.105212 0.468250 11 1 0 1.176382 -1.997243 0.247808 12 1 0 0.927768 -1.070704 -1.229389 13 1 0 1.372820 0.221499 1.547437 14 6 0 2.252134 0.975799 -0.195409 15 1 0 2.760682 1.793327 0.308687 16 1 0 2.396689 0.904747 -1.271888 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8222475 2.0864098 1.7262844 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6287501969 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.72D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair\chair_ts_opt_hf_321g_reopt_631g_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000061 0.000324 -0.000062 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.610700992 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064670 0.000079311 0.000021613 2 6 -0.000055660 0.000004308 0.000041195 3 1 -0.000008543 -0.000006323 -0.000055313 4 1 -0.000023417 -0.000069676 0.000003278 5 1 -0.000012238 0.000014711 -0.000002894 6 6 0.000049730 -0.000016017 0.000124074 7 1 -0.000012560 -0.000010707 -0.000064871 8 1 -0.000005132 0.000022585 -0.000042557 9 6 0.000043450 -0.000053907 -0.000022981 10 6 -0.000039236 0.000004557 -0.000056767 11 1 -0.000000470 -0.000001471 0.000024013 12 1 -0.000006990 0.000045339 0.000043060 13 1 -0.000011001 -0.000017352 0.000010685 14 6 0.000004415 0.000008130 -0.000037696 15 1 -0.000001868 0.000002697 0.000034991 16 1 0.000014850 -0.000006185 -0.000019830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124074 RMS 0.000037705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056689 RMS 0.000017412 Search for a local minimum. Step number 28 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 DE= -1.23D-06 DEPred=-9.82D-07 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 3.67D-02 DXNew= 2.5227D+00 1.0999D-01 Trust test= 1.26D+00 RLast= 3.67D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00034 0.00438 0.01111 0.01308 0.02205 Eigenvalues --- 0.02387 0.02678 0.02714 0.02966 0.03381 Eigenvalues --- 0.04339 0.05400 0.05677 0.06387 0.07871 Eigenvalues --- 0.08430 0.09552 0.09943 0.10963 0.12305 Eigenvalues --- 0.13113 0.13340 0.13682 0.14128 0.16009 Eigenvalues --- 0.16326 0.18481 0.18703 0.26776 0.33000 Eigenvalues --- 0.36002 0.36509 0.36556 0.36932 0.36949 Eigenvalues --- 0.36973 0.38208 0.39121 0.42330 0.43182 Eigenvalues --- 0.47613 0.55634 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-1.00362035D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36382 -0.35464 -0.05324 0.05788 -0.01382 Iteration 1 RMS(Cart)= 0.00072272 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84285 0.00003 0.00007 -0.00001 0.00006 2.84290 R2 2.07940 0.00000 0.00011 -0.00006 0.00005 2.07945 R3 2.07501 0.00006 -0.00004 0.00014 0.00010 2.07511 R4 2.92582 0.00000 -0.00019 0.00016 -0.00003 2.92579 R5 4.11721 0.00002 0.00027 0.00000 0.00027 4.11748 R6 2.06337 0.00001 0.00004 -0.00001 0.00003 2.06340 R7 2.51923 -0.00001 0.00007 -0.00006 0.00001 2.51924 R8 4.11775 0.00000 0.00004 -0.00033 -0.00029 4.11746 R9 2.05367 0.00002 0.00003 0.00002 0.00005 2.05372 R10 2.05685 0.00001 0.00017 -0.00010 0.00006 2.05691 R11 9.20487 -0.00003 0.00402 -0.00415 -0.00014 9.20474 R12 9.19241 0.00000 0.00423 -0.00372 0.00051 9.19292 R13 2.84288 0.00002 0.00007 -0.00004 0.00003 2.84291 R14 2.07945 0.00001 0.00012 -0.00006 0.00006 2.07951 R15 2.07501 0.00005 -0.00003 0.00013 0.00011 2.07512 R16 2.06337 0.00001 0.00005 -0.00001 0.00003 2.06340 R17 2.51917 0.00000 0.00009 -0.00003 0.00006 2.51923 R18 2.05371 0.00001 0.00002 0.00000 0.00002 2.05373 R19 2.05690 0.00001 0.00015 -0.00014 0.00001 2.05691 A1 1.90773 -0.00001 0.00012 0.00004 0.00016 1.90788 A2 1.91438 0.00001 -0.00021 -0.00004 -0.00025 1.91413 A3 1.98369 0.00000 -0.00003 -0.00009 -0.00013 1.98356 A4 1.69475 -0.00001 0.00032 -0.00025 0.00006 1.69481 A5 1.85867 0.00000 -0.00020 0.00006 -0.00015 1.85852 A6 1.88061 0.00003 0.00015 0.00047 0.00062 1.88123 A7 1.63507 0.00003 -0.00001 0.00065 0.00064 1.63571 A8 2.40868 -0.00002 0.00006 -0.00034 -0.00028 2.40840 A9 2.01763 0.00002 0.00014 0.00023 0.00037 2.01800 A10 2.18890 -0.00001 -0.00022 -0.00027 -0.00049 2.18841 A11 2.07665 -0.00001 0.00008 0.00004 0.00013 2.07678 A12 2.12632 0.00002 0.00005 0.00027 0.00032 2.12664 A13 2.12359 0.00003 0.00012 -0.00010 0.00001 2.12360 A14 0.79674 -0.00001 -0.00114 0.00036 -0.00078 0.79597 A15 2.03328 -0.00005 -0.00017 -0.00017 -0.00034 2.03294 A16 1.89423 0.00003 0.00043 0.00026 0.00069 1.89492 A17 2.00145 0.00002 0.00095 -0.00020 0.00075 2.00220 A18 1.13762 -0.00002 -0.00101 0.00021 -0.00080 1.13682 A19 1.98394 -0.00001 -0.00012 -0.00025 -0.00037 1.98357 A20 1.88082 0.00002 0.00005 0.00035 0.00040 1.88122 A21 1.69502 -0.00002 0.00019 -0.00046 -0.00028 1.69474 A22 1.63543 0.00001 -0.00016 0.00046 0.00030 1.63573 A23 2.40813 0.00001 0.00028 0.00000 0.00027 2.40841 A24 1.90758 0.00000 0.00014 0.00008 0.00022 1.90780 A25 1.91457 0.00000 -0.00022 -0.00006 -0.00029 1.91428 A26 1.85854 0.00000 -0.00018 0.00008 -0.00010 1.85845 A27 2.01750 0.00003 0.00015 0.00023 0.00038 2.01788 A28 2.18915 -0.00002 -0.00020 -0.00029 -0.00049 2.18866 A29 2.07653 -0.00001 0.00005 0.00006 0.00011 2.07664 A30 0.79224 0.00000 -0.00110 0.00050 -0.00060 0.79164 A31 1.89178 0.00002 0.00018 0.00002 0.00020 1.89198 A32 2.00874 0.00000 0.00083 -0.00044 0.00039 2.00913 A33 2.12632 0.00001 -0.00008 0.00021 0.00013 2.12645 A34 2.12412 0.00001 -0.00008 -0.00023 -0.00031 2.12380 A35 2.03275 -0.00002 0.00016 0.00002 0.00018 2.03293 A36 1.13157 0.00000 -0.00091 0.00042 -0.00049 1.13108 D1 -1.12230 -0.00002 -0.00079 -0.00001 -0.00080 -1.12311 D2 2.01932 -0.00003 -0.00124 -0.00008 -0.00131 2.01800 D3 3.12911 -0.00002 -0.00050 -0.00008 -0.00058 3.12853 D4 -0.01246 -0.00003 -0.00094 -0.00015 -0.00109 -0.01354 D5 0.97919 0.00001 -0.00053 0.00055 0.00002 0.97921 D6 -2.16237 0.00000 -0.00098 0.00049 -0.00049 -2.16286 D7 0.56095 0.00001 -0.00067 0.00060 -0.00007 0.56088 D8 -2.58061 -0.00001 -0.00112 0.00054 -0.00058 -2.58119 D9 1.13558 -0.00001 -0.00088 -0.00006 -0.00094 1.13463 D10 -3.03077 -0.00001 -0.00074 0.00013 -0.00061 -3.03139 D11 -3.03090 0.00000 -0.00064 0.00026 -0.00038 -3.03128 D12 -0.91406 0.00000 -0.00050 0.00045 -0.00005 -0.91411 D13 -3.13614 0.00002 0.00038 0.00029 0.00067 -3.13547 D14 0.00628 0.00000 -0.00014 -0.00009 -0.00023 0.00605 D15 1.66002 0.00000 0.00056 -0.00010 0.00047 1.66049 D16 0.00548 0.00001 -0.00008 0.00022 0.00014 0.00563 D17 -3.13529 -0.00001 -0.00060 -0.00015 -0.00075 -3.13604 D18 -1.48154 -0.00002 0.00010 -0.00016 -0.00006 -1.48160 D19 0.93192 0.00000 -0.00037 0.00036 -0.00001 0.93191 D20 -2.20889 -0.00002 -0.00087 0.00001 -0.00086 -2.20975 D21 0.03047 0.00000 0.00055 0.00003 0.00059 0.03105 D22 -2.07488 -0.00002 -0.00176 -0.00015 -0.00191 -2.07679 D23 2.17056 -0.00002 -0.00157 -0.00025 -0.00182 2.16874 D24 -0.13694 0.00000 -0.00256 -0.00008 -0.00264 -0.13958 D25 -2.06896 -0.00001 -0.00157 -0.00020 -0.00177 -2.07073 D26 2.17364 -0.00001 -0.00143 -0.00042 -0.00185 2.17179 D27 -0.13721 0.00000 -0.00256 -0.00007 -0.00263 -0.13984 D28 0.97152 0.00002 -0.00063 0.00067 0.00004 0.97156 D29 -2.17095 0.00001 -0.00094 0.00073 -0.00021 -2.17116 D30 0.55342 0.00000 -0.00080 0.00067 -0.00013 0.55329 D31 -2.58905 -0.00001 -0.00111 0.00072 -0.00038 -2.58943 D32 -1.13030 0.00000 -0.00072 0.00033 -0.00039 -1.13069 D33 2.01041 -0.00001 -0.00103 0.00039 -0.00064 2.00977 D34 3.12124 -0.00001 -0.00046 0.00022 -0.00024 3.12100 D35 -0.02123 -0.00002 -0.00077 0.00028 -0.00049 -0.02172 D36 1.66830 0.00000 0.00064 -0.00020 0.00044 1.66874 D37 -3.13491 0.00002 0.00022 -0.00004 0.00018 -3.13473 D38 0.00652 0.00001 -0.00011 -0.00002 -0.00013 0.00639 D39 -1.47420 -0.00001 0.00032 -0.00015 0.00018 -1.47402 D40 0.00577 0.00001 -0.00010 0.00002 -0.00008 0.00570 D41 -3.13598 -0.00001 -0.00042 0.00003 -0.00039 -3.13637 D42 0.03065 0.00000 0.00055 0.00003 0.00058 0.03124 D43 0.92991 0.00001 -0.00040 0.00041 0.00001 0.92992 D44 -2.21183 -0.00001 -0.00071 0.00042 -0.00029 -2.21212 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002900 0.001800 NO RMS Displacement 0.000723 0.001200 YES Predicted change in Energy=-2.417035D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.367330 -0.483606 0.019925 2 6 0 -0.693011 0.501141 -0.391382 3 1 0 1.358487 -0.078011 -0.233013 4 1 0 0.253872 -1.411289 -0.556583 5 1 0 -0.677598 1.458398 0.133663 6 6 0 -1.621227 0.291127 -1.324942 7 1 0 -2.358569 1.047395 -1.580842 8 1 0 -1.679900 -0.648400 -1.871396 9 6 0 0.360938 -0.806900 1.534042 10 6 0 -0.885586 -1.511549 1.995431 11 1 0 1.236150 -1.439224 1.746446 12 1 0 0.497642 0.117958 2.110052 13 1 0 -1.126011 -2.438080 1.470078 14 6 0 -1.691165 -1.095370 2.972697 15 1 0 -2.576188 -1.655057 3.263538 16 1 0 -1.496086 -0.176096 3.521919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504400 0.000000 3 H 1.100398 2.137554 0.000000 4 H 1.098103 2.140390 1.761392 0.000000 5 H 2.208209 1.091902 2.576944 3.095025 0.000000 6 C 2.522545 1.333126 3.194881 2.646619 2.092961 7 H 3.512398 2.118323 4.110922 3.730828 2.436004 8 H 2.792024 2.117980 3.498776 2.459717 3.076275 9 C 1.548261 2.555198 2.156123 2.178867 2.858530 10 C 2.555208 3.128079 3.472298 2.796639 3.511413 11 H 2.156138 3.472317 2.405437 2.503916 3.828800 12 H 2.178874 2.796722 2.503879 3.083661 2.661593 13 H 2.855343 3.505930 3.826640 2.658144 4.143624 14 C 3.651099 3.855150 4.540041 4.042127 3.950843 15 H 4.534052 4.642627 5.494962 4.760461 4.805660 16 H 3.978800 4.051852 4.717809 4.606760 3.849905 6 7 8 9 10 6 C 0.000000 7 H 1.086784 0.000000 8 H 1.088469 1.849522 0.000000 9 C 3.648072 4.531736 3.973305 0.000000 10 C 3.849115 4.637629 4.040831 1.504404 0.000000 11 H 4.537856 5.493280 4.713548 1.100429 2.137518 12 H 4.039651 4.758623 4.602274 1.098107 2.140503 13 H 3.937759 4.793313 3.830822 2.208134 1.091907 14 C 4.516300 5.076572 4.864684 2.522710 1.333121 15 H 5.074814 5.551453 5.308883 3.512440 2.118213 16 H 4.870936 5.317798 5.417076 2.792509 2.118091 11 12 13 14 15 11 H 0.000000 12 H 1.761369 0.000000 13 H 2.579515 3.095020 0.000000 14 C 3.192350 2.647111 2.092877 0.000000 15 H 4.108780 3.731293 2.435701 1.086786 0.000000 16 H 3.494697 2.460648 3.076293 1.088469 1.849515 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.761274 -1.057869 0.146285 2 6 0 -1.493366 0.103203 -0.469485 3 1 0 -1.177795 -1.998824 -0.243574 4 1 0 -0.930433 -1.068093 1.231232 5 1 0 -1.380476 0.213175 -1.549954 6 6 0 -2.247755 0.979616 0.193858 7 1 0 -2.756762 1.796166 -0.311370 8 1 0 -2.386089 0.914241 1.271520 9 6 0 0.759521 -1.057671 -0.144053 10 6 0 1.490733 0.105600 0.468612 11 1 0 1.176787 -1.997241 0.248429 12 1 0 0.928697 -1.070870 -1.228970 13 1 0 1.371653 0.222641 1.547677 14 6 0 2.251734 0.975732 -0.195437 15 1 0 2.760021 1.793785 0.308089 16 1 0 2.396830 0.903350 -1.271760 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8222971 2.0870469 1.7267762 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6385924283 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.72D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair\chair_ts_opt_hf_321g_reopt_631g_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000063 -0.000033 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.610701319 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058828 0.000035982 0.000014574 2 6 -0.000043875 -0.000005153 -0.000023469 3 1 -0.000021271 0.000000291 -0.000009575 4 1 -0.000013350 -0.000040721 0.000011735 5 1 -0.000014161 -0.000011895 0.000006788 6 6 0.000036500 0.000008415 0.000057908 7 1 -0.000001384 -0.000007528 -0.000025693 8 1 -0.000004764 0.000023597 -0.000006352 9 6 0.000053961 -0.000022675 -0.000020156 10 6 -0.000045784 0.000005489 0.000026167 11 1 -0.000021524 0.000000287 -0.000004807 12 1 -0.000000635 0.000024038 0.000010994 13 1 -0.000001181 0.000007164 0.000003485 14 6 0.000031455 -0.000021296 -0.000057629 15 1 0.000001466 0.000012371 0.000031319 16 1 -0.000014281 -0.000008366 -0.000015290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058828 RMS 0.000025320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034608 RMS 0.000010718 Search for a local minimum. Step number 29 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 DE= -3.27D-07 DEPred=-2.42D-07 R= 1.35D+00 Trust test= 1.35D+00 RLast= 6.63D-03 DXMaxT set to 1.50D+00 ITU= 0 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00031 0.00416 0.01102 0.01459 0.02114 Eigenvalues --- 0.02362 0.02406 0.02680 0.02785 0.03414 Eigenvalues --- 0.04317 0.05573 0.05655 0.06453 0.07900 Eigenvalues --- 0.08416 0.09432 0.09954 0.10967 0.12266 Eigenvalues --- 0.12767 0.13418 0.13593 0.14025 0.16009 Eigenvalues --- 0.16342 0.18565 0.18758 0.26759 0.32997 Eigenvalues --- 0.36385 0.36519 0.36558 0.36935 0.36950 Eigenvalues --- 0.37041 0.38276 0.39038 0.42179 0.43058 Eigenvalues --- 0.47629 0.59497 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-2.49589777D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.30803 -0.27081 -0.07882 0.04001 0.00158 Iteration 1 RMS(Cart)= 0.00111549 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84290 0.00003 0.00003 0.00006 0.00009 2.84300 R2 2.07945 -0.00002 0.00001 -0.00003 -0.00001 2.07944 R3 2.07511 0.00003 0.00002 0.00003 0.00006 2.07517 R4 2.92579 0.00000 0.00004 -0.00019 -0.00015 2.92564 R5 4.11748 0.00000 0.00015 -0.00008 0.00007 4.11755 R6 2.06340 -0.00001 0.00001 -0.00002 -0.00001 2.06339 R7 2.51924 -0.00003 -0.00001 0.00001 -0.00001 2.51924 R8 4.11746 -0.00001 -0.00002 -0.00024 -0.00025 4.11721 R9 2.05372 0.00000 0.00002 0.00000 0.00002 2.05375 R10 2.05691 -0.00001 0.00002 -0.00002 0.00001 2.05691 R11 9.20474 -0.00002 0.00062 0.00476 0.00538 9.21012 R12 9.19292 0.00000 0.00078 0.00499 0.00576 9.19868 R13 2.84291 0.00003 0.00003 0.00007 0.00010 2.84301 R14 2.07951 -0.00002 0.00002 -0.00003 -0.00001 2.07950 R15 2.07512 0.00002 0.00003 0.00002 0.00005 2.07517 R16 2.06340 -0.00001 0.00001 -0.00002 -0.00001 2.06340 R17 2.51923 -0.00003 -0.00001 0.00000 0.00000 2.51923 R18 2.05373 0.00000 0.00001 0.00000 0.00001 2.05374 R19 2.05691 -0.00001 0.00001 -0.00001 0.00000 2.05691 A1 1.90788 -0.00001 0.00005 -0.00007 -0.00001 1.90787 A2 1.91413 0.00001 -0.00006 -0.00003 -0.00009 1.91404 A3 1.98356 0.00001 -0.00015 0.00012 -0.00002 1.98354 A4 1.69481 0.00000 -0.00009 0.00044 0.00035 1.69516 A5 1.85852 0.00001 -0.00001 0.00005 0.00004 1.85857 A6 1.88123 0.00001 0.00022 -0.00001 0.00021 1.88145 A7 1.63571 0.00000 0.00024 -0.00038 -0.00014 1.63557 A8 2.40840 -0.00001 -0.00007 -0.00008 -0.00015 2.40825 A9 2.01800 0.00000 0.00009 -0.00002 0.00006 2.01806 A10 2.18841 0.00001 -0.00011 0.00005 -0.00006 2.18835 A11 2.07678 -0.00001 0.00003 -0.00003 0.00000 2.07678 A12 2.12664 0.00001 0.00009 0.00008 0.00016 2.12680 A13 2.12360 0.00001 0.00006 0.00005 0.00011 2.12371 A14 0.79597 0.00000 -0.00032 -0.00115 -0.00147 0.79450 A15 2.03294 -0.00002 -0.00015 -0.00012 -0.00027 2.03267 A16 1.89492 0.00001 0.00012 0.00039 0.00051 1.89543 A17 2.00220 0.00001 0.00045 0.00072 0.00117 2.00337 A18 1.13682 0.00000 -0.00047 -0.00075 -0.00123 1.13560 A19 1.98357 0.00000 -0.00021 0.00005 -0.00015 1.98342 A20 1.88122 0.00001 0.00017 -0.00006 0.00011 1.88133 A21 1.69474 -0.00001 -0.00018 0.00033 0.00015 1.69490 A22 1.63573 0.00000 0.00014 -0.00045 -0.00031 1.63542 A23 2.40841 0.00000 0.00009 0.00009 0.00018 2.40859 A24 1.90780 0.00000 0.00005 -0.00006 -0.00001 1.90779 A25 1.91428 0.00000 -0.00008 -0.00004 -0.00011 1.91417 A26 1.85845 0.00001 0.00002 0.00004 0.00006 1.85850 A27 2.01788 0.00000 0.00009 -0.00003 0.00006 2.01794 A28 2.18866 0.00000 -0.00011 0.00003 -0.00007 2.18859 A29 2.07664 0.00000 0.00002 0.00000 0.00001 2.07666 A30 0.79164 0.00000 -0.00027 -0.00103 -0.00130 0.79035 A31 1.89198 0.00002 0.00003 0.00037 0.00040 1.89238 A32 2.00913 0.00000 0.00037 0.00059 0.00095 2.01008 A33 2.12645 0.00002 0.00005 0.00008 0.00013 2.12658 A34 2.12380 0.00000 -0.00002 0.00007 0.00005 2.12385 A35 2.03293 -0.00002 -0.00002 -0.00015 -0.00017 2.03276 A36 1.13108 0.00000 -0.00040 -0.00064 -0.00104 1.13004 D1 -1.12311 -0.00001 -0.00046 -0.00095 -0.00141 -1.12451 D2 2.01800 -0.00001 -0.00061 -0.00113 -0.00174 2.01627 D3 3.12853 -0.00002 -0.00045 -0.00095 -0.00140 3.12713 D4 -0.01354 -0.00002 -0.00060 -0.00113 -0.00173 -0.01528 D5 0.97921 0.00000 -0.00023 -0.00093 -0.00116 0.97805 D6 -2.16286 0.00000 -0.00038 -0.00111 -0.00149 -2.16435 D7 0.56088 -0.00001 -0.00023 -0.00120 -0.00143 0.55946 D8 -2.58119 -0.00001 -0.00038 -0.00138 -0.00176 -2.58295 D9 1.13463 -0.00001 -0.00027 -0.00086 -0.00112 1.13351 D10 -3.03139 -0.00001 -0.00022 -0.00093 -0.00115 -3.03254 D11 -3.03128 -0.00001 -0.00014 -0.00087 -0.00101 -3.03228 D12 -0.91411 -0.00001 -0.00009 -0.00095 -0.00103 -0.91515 D13 -3.13547 0.00001 0.00015 0.00041 0.00056 -3.13491 D14 0.00605 0.00000 -0.00016 0.00027 0.00011 0.00616 D15 1.66049 0.00000 0.00029 0.00068 0.00097 1.66146 D16 0.00563 0.00000 -0.00001 0.00023 0.00022 0.00584 D17 -3.13604 0.00000 -0.00032 0.00008 -0.00024 -3.13628 D18 -1.48160 0.00000 0.00013 0.00050 0.00063 -1.48097 D19 0.93191 0.00000 0.00002 -0.00068 -0.00066 0.93125 D20 -2.20975 -0.00001 -0.00027 -0.00082 -0.00109 -2.21084 D21 0.03105 0.00000 0.00021 0.00036 0.00057 0.03162 D22 -2.07679 0.00000 -0.00060 -0.00101 -0.00161 -2.07841 D23 2.16874 0.00000 -0.00065 -0.00089 -0.00154 2.16720 D24 -0.13958 0.00001 -0.00094 -0.00171 -0.00265 -0.14224 D25 -2.07073 0.00000 -0.00056 -0.00115 -0.00171 -2.07244 D26 2.17179 -0.00001 -0.00062 -0.00105 -0.00168 2.17011 D27 -0.13984 0.00001 -0.00094 -0.00171 -0.00265 -0.14249 D28 0.97156 0.00001 -0.00017 -0.00076 -0.00093 0.97063 D29 -2.17116 0.00000 -0.00029 -0.00088 -0.00117 -2.17234 D30 0.55329 -0.00001 -0.00019 -0.00106 -0.00125 0.55204 D31 -2.58943 -0.00001 -0.00031 -0.00118 -0.00149 -2.59092 D32 -1.13069 0.00000 -0.00028 -0.00069 -0.00097 -1.13166 D33 2.00977 0.00000 -0.00040 -0.00081 -0.00121 2.00856 D34 3.12100 -0.00001 -0.00029 -0.00068 -0.00097 3.12003 D35 -0.02172 -0.00001 -0.00041 -0.00080 -0.00121 -0.02293 D36 1.66874 -0.00001 0.00026 0.00052 0.00078 1.66952 D37 -3.13473 0.00001 0.00008 0.00028 0.00036 -3.13437 D38 0.00639 0.00000 -0.00017 0.00025 0.00008 0.00647 D39 -1.47402 -0.00001 0.00014 0.00040 0.00054 -1.47348 D40 0.00570 0.00001 -0.00004 0.00016 0.00011 0.00581 D41 -3.13637 0.00000 -0.00029 0.00012 -0.00017 -3.13653 D42 0.03124 0.00000 0.00021 0.00036 0.00057 0.03180 D43 0.92992 0.00000 0.00004 -0.00060 -0.00056 0.92936 D44 -2.21212 -0.00001 -0.00019 -0.00063 -0.00082 -2.21295 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.004058 0.001800 NO RMS Displacement 0.001116 0.001200 YES Predicted change in Energy=-7.462164D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.367193 -0.483471 0.020041 2 6 0 -0.693724 0.500779 -0.391145 3 1 0 1.358102 -0.077370 -0.233022 4 1 0 0.254051 -1.411193 -0.556525 5 1 0 -0.679633 1.457544 0.134825 6 6 0 -1.620756 0.290936 -1.325915 7 1 0 -2.358361 1.046847 -1.582164 8 1 0 -1.678059 -0.647995 -1.873543 9 6 0 0.360899 -0.806997 1.534027 10 6 0 -0.886046 -1.511072 1.995325 11 1 0 1.235756 -1.439849 1.746280 12 1 0 0.498031 0.117666 2.110298 13 1 0 -1.127566 -2.436874 1.469196 14 6 0 -1.690602 -1.095248 2.973582 15 1 0 -2.575839 -1.654492 3.264647 16 1 0 -1.494364 -0.176775 3.523728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504449 0.000000 3 H 1.100391 2.137581 0.000000 4 H 1.098134 2.140390 1.761439 0.000000 5 H 2.208293 1.091898 2.577525 3.095058 0.000000 6 C 2.522547 1.333123 3.194316 2.646527 2.092952 7 H 3.512488 2.118426 4.110492 3.730763 2.436155 8 H 2.792093 2.118042 3.497885 2.459687 3.076312 9 C 1.548181 2.555151 2.156208 2.178733 2.858079 10 C 2.555057 3.127262 3.472352 2.796736 3.509522 11 H 2.156145 3.472393 2.406024 2.503493 3.828888 12 H 2.178913 2.797190 2.503779 3.083648 2.661702 13 H 2.854845 3.504125 3.826663 2.657900 4.140976 14 C 3.651328 3.855185 4.540152 4.042666 3.949347 15 H 4.534335 4.642452 5.495170 4.761179 4.803764 16 H 3.979356 4.052941 4.718009 4.607515 3.849603 6 7 8 9 10 6 C 0.000000 7 H 1.086796 0.000000 8 H 1.088472 1.849379 0.000000 9 C 3.648518 4.532301 3.974188 0.000000 10 C 3.849372 4.637789 4.042317 1.504456 0.000000 11 H 4.538024 5.493620 4.713859 1.100422 2.137554 12 H 4.040649 4.759897 4.603542 1.098133 2.140485 13 H 3.936601 4.791864 3.831062 2.208219 1.091903 14 C 4.517971 5.078316 4.867733 2.522709 1.333119 15 H 5.076429 5.553026 5.312254 3.512509 2.118289 16 H 4.873783 5.321078 5.420916 2.792505 2.118116 11 12 13 14 15 11 H 0.000000 12 H 1.761420 0.000000 13 H 2.579946 3.095037 0.000000 14 C 3.191957 2.646985 2.092880 0.000000 15 H 4.108499 3.731185 2.435829 1.086793 0.000000 16 H 3.494027 2.460511 3.076311 1.088468 1.849421 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.761221 -1.057792 0.145866 2 6 0 -1.492851 0.103773 -0.469642 3 1 0 -1.177869 -1.998456 -0.244538 4 1 0 -0.930785 -1.068370 1.230778 5 1 0 -1.378531 0.215048 -1.549823 6 6 0 -2.248717 0.978949 0.193645 7 1 0 -2.757775 1.795696 -0.311240 8 1 0 -2.388753 0.912228 1.271007 9 6 0 0.759636 -1.057637 -0.143718 10 6 0 1.490291 0.106142 0.468777 11 1 0 1.176895 -1.996909 0.249463 12 1 0 0.929476 -1.071243 -1.228552 13 1 0 1.369880 0.224308 1.547568 14 6 0 2.252491 0.975292 -0.195179 15 1 0 2.760608 1.793630 0.308067 16 1 0 2.399076 0.901716 -1.271219 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8250384 2.0863704 1.7264827 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6365414397 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.72D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair\chair_ts_opt_hf_321g_reopt_631g_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 0.000122 -0.000023 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.610701407 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019358 0.000026840 -0.000006573 2 6 -0.000025388 -0.000007846 -0.000038064 3 1 -0.000013583 -0.000001910 -0.000001928 4 1 -0.000002970 -0.000019969 0.000010395 5 1 -0.000011753 -0.000012676 0.000009983 6 6 0.000023881 0.000013260 0.000019650 7 1 0.000003000 -0.000002201 0.000001788 8 1 0.000005641 0.000012231 0.000008309 9 6 0.000015713 -0.000017626 0.000003878 10 6 -0.000024428 0.000005055 0.000043845 11 1 -0.000014254 0.000002603 -0.000005738 12 1 0.000005652 0.000010761 -0.000001240 13 1 0.000000228 0.000008028 0.000000304 14 6 0.000024388 -0.000023066 -0.000035162 15 1 0.000001899 0.000007521 0.000013291 16 1 -0.000007384 -0.000001007 -0.000022738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043845 RMS 0.000016167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040728 RMS 0.000008037 Search for a local minimum. Step number 30 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 DE= -8.74D-08 DEPred=-7.46D-08 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.17D-02 DXMaxT set to 1.50D+00 ITU= 0 0 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00036 0.00392 0.01062 0.01354 0.01795 Eigenvalues --- 0.02282 0.02441 0.02686 0.02894 0.03504 Eigenvalues --- 0.04268 0.05577 0.05902 0.06522 0.07810 Eigenvalues --- 0.08382 0.09361 0.09949 0.10946 0.12153 Eigenvalues --- 0.12367 0.13441 0.13747 0.14312 0.16007 Eigenvalues --- 0.16397 0.18481 0.18785 0.26742 0.32983 Eigenvalues --- 0.36202 0.36454 0.36542 0.36588 0.36947 Eigenvalues --- 0.36954 0.37121 0.39015 0.42093 0.42969 Eigenvalues --- 0.47631 0.56742 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-1.17599409D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25688 -0.16462 -0.18429 0.09160 0.00044 Iteration 1 RMS(Cart)= 0.00019589 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84300 0.00001 0.00004 -0.00002 0.00003 2.84302 R2 2.07944 -0.00001 -0.00002 -0.00002 -0.00004 2.07940 R3 2.07517 0.00001 0.00004 0.00001 0.00005 2.07522 R4 2.92564 0.00001 -0.00005 0.00004 0.00000 2.92564 R5 4.11755 0.00000 -0.00006 0.00006 0.00000 4.11755 R6 2.06339 -0.00001 0.00000 -0.00001 -0.00001 2.06338 R7 2.51924 -0.00004 -0.00002 -0.00005 -0.00007 2.51916 R8 4.11721 0.00000 -0.00013 -0.00002 -0.00015 4.11706 R9 2.05375 0.00000 0.00001 -0.00001 0.00000 2.05375 R10 2.05691 -0.00001 -0.00003 0.00000 -0.00003 2.05688 R11 9.21012 -0.00001 -0.00033 0.00030 -0.00003 9.21008 R12 9.19868 0.00000 -0.00025 0.00053 0.00028 9.19896 R13 2.84301 0.00001 0.00005 -0.00002 0.00003 2.84304 R14 2.07950 -0.00001 -0.00002 -0.00002 -0.00004 2.07946 R15 2.07517 0.00001 0.00003 0.00000 0.00004 2.07521 R16 2.06340 -0.00001 0.00000 -0.00001 -0.00001 2.06339 R17 2.51923 -0.00004 -0.00002 -0.00006 -0.00008 2.51915 R18 2.05374 0.00000 0.00001 -0.00001 0.00000 2.05374 R19 2.05691 -0.00001 -0.00002 0.00000 -0.00003 2.05688 A1 1.90787 0.00000 -0.00001 0.00000 -0.00002 1.90785 A2 1.91404 0.00001 0.00001 0.00002 0.00003 1.91407 A3 1.98354 0.00001 -0.00006 0.00003 -0.00003 1.98351 A4 1.69516 0.00001 -0.00002 0.00006 0.00004 1.69520 A5 1.85857 0.00000 0.00005 -0.00001 0.00005 1.85861 A6 1.88145 0.00000 0.00010 0.00001 0.00011 1.88156 A7 1.63557 0.00000 0.00003 0.00000 0.00003 1.63560 A8 2.40825 -0.00001 -0.00006 -0.00006 -0.00012 2.40813 A9 2.01806 -0.00001 0.00001 0.00000 0.00001 2.01807 A10 2.18835 0.00001 0.00000 -0.00002 -0.00002 2.18833 A11 2.07678 -0.00001 -0.00002 0.00003 0.00001 2.07678 A12 2.12680 0.00000 0.00006 0.00004 0.00009 2.12690 A13 2.12371 0.00000 0.00002 -0.00009 -0.00006 2.12365 A14 0.79450 0.00000 -0.00005 -0.00019 -0.00024 0.79426 A15 2.03267 0.00000 -0.00008 0.00005 -0.00003 2.03264 A16 1.89543 0.00000 0.00002 0.00003 0.00005 1.89549 A17 2.00337 0.00000 0.00010 0.00009 0.00020 2.00357 A18 1.13560 0.00000 -0.00010 -0.00009 -0.00019 1.13540 A19 1.98342 0.00001 -0.00008 0.00000 -0.00008 1.98334 A20 1.88133 0.00000 0.00008 -0.00002 0.00006 1.88139 A21 1.69490 0.00000 -0.00006 0.00000 -0.00006 1.69484 A22 1.63542 -0.00001 0.00000 -0.00005 -0.00005 1.63537 A23 2.40859 0.00000 0.00001 0.00003 0.00004 2.40862 A24 1.90779 0.00000 -0.00002 0.00000 -0.00002 1.90777 A25 1.91417 0.00001 0.00001 0.00002 0.00002 1.91419 A26 1.85850 0.00000 0.00005 -0.00001 0.00005 1.85855 A27 2.01794 0.00000 0.00001 0.00000 0.00001 2.01794 A28 2.18859 0.00001 0.00001 -0.00003 -0.00002 2.18857 A29 2.07666 0.00000 -0.00002 0.00003 0.00001 2.07667 A30 0.79035 0.00000 -0.00001 -0.00006 -0.00007 0.79027 A31 1.89238 0.00001 0.00007 0.00007 0.00015 1.89252 A32 2.01008 -0.00001 0.00006 -0.00005 0.00001 2.01010 A33 2.12658 0.00001 0.00007 0.00004 0.00011 2.12669 A34 2.12385 0.00000 0.00004 -0.00006 -0.00001 2.12384 A35 2.03276 -0.00001 -0.00011 0.00001 -0.00010 2.03266 A36 1.13004 0.00001 -0.00007 0.00003 -0.00004 1.13000 D1 -1.12451 -0.00001 -0.00013 -0.00033 -0.00046 -1.12497 D2 2.01627 -0.00001 -0.00018 -0.00025 -0.00043 2.01584 D3 3.12713 -0.00001 -0.00019 -0.00033 -0.00052 3.12661 D4 -0.01528 -0.00001 -0.00024 -0.00025 -0.00049 -0.01577 D5 0.97805 0.00000 -0.00005 -0.00030 -0.00035 0.97770 D6 -2.16435 0.00000 -0.00010 -0.00022 -0.00032 -2.16467 D7 0.55946 -0.00001 -0.00010 -0.00032 -0.00042 0.55904 D8 -2.58295 -0.00001 -0.00015 -0.00024 -0.00038 -2.58334 D9 1.13351 -0.00001 -0.00020 -0.00004 -0.00024 1.13327 D10 -3.03254 0.00000 -0.00023 -0.00005 -0.00028 -3.03281 D11 -3.03228 0.00000 -0.00019 -0.00002 -0.00020 -3.03249 D12 -0.91515 0.00000 -0.00021 -0.00003 -0.00024 -0.91538 D13 -3.13491 0.00000 0.00015 -0.00002 0.00013 -3.13478 D14 0.00616 0.00000 0.00009 0.00000 0.00009 0.00625 D15 1.66146 0.00000 0.00020 0.00011 0.00032 1.66178 D16 0.00584 0.00000 0.00010 0.00007 0.00017 0.00601 D17 -3.13628 0.00000 0.00004 0.00008 0.00013 -3.13615 D18 -1.48097 0.00000 0.00015 0.00020 0.00035 -1.48062 D19 0.93125 0.00000 0.00000 -0.00011 -0.00011 0.93114 D20 -2.21084 0.00000 -0.00005 -0.00010 -0.00015 -2.21099 D21 0.03162 0.00000 0.00002 0.00008 0.00010 0.03172 D22 -2.07841 0.00000 0.00000 -0.00014 -0.00014 -2.07854 D23 2.16720 0.00000 -0.00006 -0.00019 -0.00025 2.16695 D24 -0.14224 0.00000 -0.00007 -0.00036 -0.00043 -0.14266 D25 -2.07244 0.00000 -0.00007 -0.00031 -0.00038 -2.07282 D26 2.17011 0.00000 -0.00010 -0.00031 -0.00041 2.16970 D27 -0.14249 0.00000 -0.00006 -0.00036 -0.00042 -0.14291 D28 0.97063 0.00000 0.00008 -0.00010 -0.00002 0.97061 D29 -2.17234 0.00000 0.00001 0.00003 0.00004 -2.17230 D30 0.55204 -0.00001 0.00002 -0.00013 -0.00011 0.55193 D31 -2.59092 0.00000 -0.00005 0.00000 -0.00005 -2.59098 D32 -1.13166 0.00000 0.00005 -0.00008 -0.00003 -1.13169 D33 2.00856 0.00000 -0.00002 0.00005 0.00003 2.00859 D34 3.12003 0.00000 -0.00001 -0.00008 -0.00008 3.11995 D35 -0.02293 0.00000 -0.00008 0.00005 -0.00003 -0.02296 D36 1.66952 -0.00001 0.00012 -0.00009 0.00003 1.66955 D37 -3.13437 0.00000 0.00016 -0.00007 0.00009 -3.13428 D38 0.00647 0.00000 0.00007 -0.00004 0.00003 0.00651 D39 -1.47348 -0.00001 0.00005 0.00004 0.00008 -1.47340 D40 0.00581 0.00000 0.00009 0.00006 0.00014 0.00595 D41 -3.13653 0.00000 0.00000 0.00009 0.00009 -3.13645 D42 0.03180 0.00000 0.00001 0.00008 0.00009 0.03189 D43 0.92936 0.00000 0.00004 -0.00002 0.00001 0.92937 D44 -2.21295 0.00000 -0.00005 0.00000 -0.00004 -2.21299 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000899 0.001800 YES RMS Displacement 0.000196 0.001200 YES Predicted change in Energy=-2.152732D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5044 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1004 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0981 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5482 -DE/DX = 0.0 ! ! R5 R(1,12) 2.1789 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0919 -DE/DX = 0.0 ! ! R7 R(2,6) 1.3331 -DE/DX = 0.0 ! ! R8 R(4,9) 2.1787 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0868 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0885 -DE/DX = 0.0 ! ! R11 R(6,16) 4.8738 -DE/DX = 0.0 ! ! R12 R(8,14) 4.8677 -DE/DX = 0.0 ! ! R13 R(9,10) 1.5045 -DE/DX = 0.0 ! ! R14 R(9,11) 1.1004 -DE/DX = 0.0 ! ! R15 R(9,12) 1.0981 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0919 -DE/DX = 0.0 ! ! R17 R(10,14) 1.3331 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0868 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.3129 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.6665 -DE/DX = 0.0 ! ! A3 A(2,1,9) 113.6485 -DE/DX = 0.0 ! ! A4 A(2,1,12) 97.1255 -DE/DX = 0.0 ! ! A5 A(3,1,4) 106.488 -DE/DX = 0.0 ! ! A6 A(3,1,9) 107.7989 -DE/DX = 0.0 ! ! A7 A(3,1,12) 93.7112 -DE/DX = 0.0 ! ! A8 A(4,1,12) 137.9825 -DE/DX = 0.0 ! ! A9 A(1,2,5) 115.6265 -DE/DX = 0.0 ! ! A10 A(1,2,6) 125.383 -DE/DX = 0.0 ! ! A11 A(5,2,6) 118.9905 -DE/DX = 0.0 ! ! A12 A(2,6,7) 121.8569 -DE/DX = 0.0 ! ! A13 A(2,6,8) 121.6797 -DE/DX = 0.0 ! ! A14 A(2,6,16) 45.5214 -DE/DX = 0.0 ! ! A15 A(7,6,8) 116.4634 -DE/DX = 0.0 ! ! A16 A(7,6,16) 108.6002 -DE/DX = 0.0 ! ! A17 A(8,6,16) 114.7847 -DE/DX = 0.0 ! ! A18 A(6,8,14) 65.0648 -DE/DX = 0.0 ! ! A19 A(1,9,10) 113.6417 -DE/DX = 0.0 ! ! A20 A(1,9,11) 107.7925 -DE/DX = 0.0 ! ! A21 A(4,9,10) 97.1104 -DE/DX = 0.0 ! ! A22 A(4,9,11) 93.7028 -DE/DX = 0.0 ! ! A23 A(4,9,12) 138.0019 -DE/DX = 0.0 ! ! A24 A(10,9,11) 109.3085 -DE/DX = 0.0 ! ! A25 A(10,9,12) 109.6736 -DE/DX = 0.0 ! ! A26 A(11,9,12) 106.4843 -DE/DX = 0.0 ! ! A27 A(9,10,13) 115.6193 -DE/DX = 0.0 ! ! A28 A(9,10,14) 125.397 -DE/DX = 0.0 ! ! A29 A(13,10,14) 118.9836 -DE/DX = 0.0 ! ! A30 A(8,14,10) 45.2834 -DE/DX = 0.0 ! ! A31 A(8,14,15) 108.4251 -DE/DX = 0.0 ! ! A32 A(8,14,16) 115.1694 -DE/DX = 0.0 ! ! A33 A(10,14,15) 121.844 -DE/DX = 0.0 ! ! A34 A(10,14,16) 121.6876 -DE/DX = 0.0 ! ! A35 A(15,14,16) 116.4684 -DE/DX = 0.0 ! ! A36 A(6,16,14) 64.7464 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -64.4298 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 115.5235 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 179.1714 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -0.8752 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) 56.0383 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) -124.0084 -DE/DX = 0.0 ! ! D7 D(12,1,2,5) 32.0544 -DE/DX = 0.0 ! ! D8 D(12,1,2,6) -147.9922 -DE/DX = 0.0 ! ! D9 D(2,1,9,10) 64.9453 -DE/DX = 0.0 ! ! D10 D(2,1,9,11) -173.7516 -DE/DX = 0.0 ! ! D11 D(3,1,9,10) -173.7371 -DE/DX = 0.0 ! ! D12 D(3,1,9,11) -52.434 -DE/DX = 0.0 ! ! D13 D(1,2,6,7) -179.617 -DE/DX = 0.0 ! ! D14 D(1,2,6,8) 0.3528 -DE/DX = 0.0 ! ! D15 D(1,2,6,16) 95.1947 -DE/DX = 0.0 ! ! D16 D(5,2,6,7) 0.3349 -DE/DX = 0.0 ! ! D17 D(5,2,6,8) -179.6953 -DE/DX = 0.0 ! ! D18 D(5,2,6,16) -84.8534 -DE/DX = 0.0 ! ! D19 D(2,6,8,14) 53.3567 -DE/DX = 0.0 ! ! D20 D(7,6,8,14) -126.6719 -DE/DX = 0.0 ! ! D21 D(16,6,8,14) 1.8117 -DE/DX = 0.0 ! ! D22 D(2,6,16,14) -119.0838 -DE/DX = 0.0 ! ! D23 D(7,6,16,14) 124.1715 -DE/DX = 0.0 ! ! D24 D(8,6,16,14) -8.1495 -DE/DX = 0.0 ! ! D25 D(6,8,14,10) -118.7422 -DE/DX = 0.0 ! ! D26 D(6,8,14,15) 124.338 -DE/DX = 0.0 ! ! D27 D(6,8,14,16) -8.164 -DE/DX = 0.0 ! ! D28 D(1,9,10,13) 55.6128 -DE/DX = 0.0 ! ! D29 D(1,9,10,14) -124.4657 -DE/DX = 0.0 ! ! D30 D(4,9,10,13) 31.6295 -DE/DX = 0.0 ! ! D31 D(4,9,10,14) -148.449 -DE/DX = 0.0 ! ! D32 D(11,9,10,13) -64.8394 -DE/DX = 0.0 ! ! D33 D(11,9,10,14) 115.0821 -DE/DX = 0.0 ! ! D34 D(12,9,10,13) 178.7648 -DE/DX = 0.0 ! ! D35 D(12,9,10,14) -1.3137 -DE/DX = 0.0 ! ! D36 D(9,10,14,8) 95.6566 -DE/DX = 0.0 ! ! D37 D(9,10,14,15) -179.5863 -DE/DX = 0.0 ! ! D38 D(9,10,14,16) 0.3709 -DE/DX = 0.0 ! ! D39 D(13,10,14,8) -84.4243 -DE/DX = 0.0 ! ! D40 D(13,10,14,15) 0.3328 -DE/DX = 0.0 ! ! D41 D(13,10,14,16) -179.71 -DE/DX = 0.0 ! ! D42 D(8,14,16,6) 1.8222 -DE/DX = 0.0 ! ! D43 D(10,14,16,6) 53.2481 -DE/DX = 0.0 ! ! D44 D(15,14,16,6) -126.7924 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.367193 -0.483471 0.020041 2 6 0 -0.693724 0.500779 -0.391145 3 1 0 1.358102 -0.077370 -0.233022 4 1 0 0.254051 -1.411193 -0.556525 5 1 0 -0.679633 1.457544 0.134825 6 6 0 -1.620756 0.290936 -1.325915 7 1 0 -2.358361 1.046847 -1.582164 8 1 0 -1.678059 -0.647995 -1.873543 9 6 0 0.360899 -0.806997 1.534027 10 6 0 -0.886046 -1.511072 1.995325 11 1 0 1.235756 -1.439849 1.746280 12 1 0 0.498031 0.117666 2.110298 13 1 0 -1.127566 -2.436874 1.469196 14 6 0 -1.690602 -1.095248 2.973582 15 1 0 -2.575839 -1.654492 3.264647 16 1 0 -1.494364 -0.176775 3.523728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504449 0.000000 3 H 1.100391 2.137581 0.000000 4 H 1.098134 2.140390 1.761439 0.000000 5 H 2.208293 1.091898 2.577525 3.095058 0.000000 6 C 2.522547 1.333123 3.194316 2.646527 2.092952 7 H 3.512488 2.118426 4.110492 3.730763 2.436155 8 H 2.792093 2.118042 3.497885 2.459687 3.076312 9 C 1.548181 2.555151 2.156208 2.178733 2.858079 10 C 2.555057 3.127262 3.472352 2.796736 3.509522 11 H 2.156145 3.472393 2.406024 2.503493 3.828888 12 H 2.178913 2.797190 2.503779 3.083648 2.661702 13 H 2.854845 3.504125 3.826663 2.657900 4.140976 14 C 3.651328 3.855185 4.540152 4.042666 3.949347 15 H 4.534335 4.642452 5.495170 4.761179 4.803764 16 H 3.979356 4.052941 4.718009 4.607515 3.849603 6 7 8 9 10 6 C 0.000000 7 H 1.086796 0.000000 8 H 1.088472 1.849379 0.000000 9 C 3.648518 4.532301 3.974188 0.000000 10 C 3.849372 4.637789 4.042317 1.504456 0.000000 11 H 4.538024 5.493620 4.713859 1.100422 2.137554 12 H 4.040649 4.759897 4.603542 1.098133 2.140485 13 H 3.936601 4.791864 3.831062 2.208219 1.091903 14 C 4.517971 5.078316 4.867733 2.522709 1.333119 15 H 5.076429 5.553026 5.312254 3.512509 2.118289 16 H 4.873783 5.321078 5.420916 2.792505 2.118116 11 12 13 14 15 11 H 0.000000 12 H 1.761420 0.000000 13 H 2.579946 3.095037 0.000000 14 C 3.191957 2.646985 2.092880 0.000000 15 H 4.108499 3.731185 2.435829 1.086793 0.000000 16 H 3.494027 2.460511 3.076311 1.088468 1.849421 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.761221 -1.057792 0.145866 2 6 0 -1.492851 0.103773 -0.469642 3 1 0 -1.177869 -1.998456 -0.244538 4 1 0 -0.930785 -1.068370 1.230778 5 1 0 -1.378531 0.215048 -1.549823 6 6 0 -2.248717 0.978949 0.193645 7 1 0 -2.757775 1.795696 -0.311240 8 1 0 -2.388753 0.912228 1.271007 9 6 0 0.759636 -1.057637 -0.143718 10 6 0 1.490291 0.106142 0.468777 11 1 0 1.176895 -1.996909 0.249463 12 1 0 0.929476 -1.071243 -1.228552 13 1 0 1.369880 0.224308 1.547568 14 6 0 2.252491 0.975292 -0.195179 15 1 0 2.760608 1.793630 0.308067 16 1 0 2.399076 0.901716 -1.271219 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8250384 2.0863704 1.7264827 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18791 -10.18772 -10.18452 -10.18450 -10.17336 Alpha occ. eigenvalues -- -10.17332 -0.80810 -0.76347 -0.70967 -0.62942 Alpha occ. eigenvalues -- -0.55324 -0.54872 -0.46609 -0.45443 -0.42902 Alpha occ. eigenvalues -- -0.42858 -0.39370 -0.36681 -0.35616 -0.33406 Alpha occ. eigenvalues -- -0.32993 -0.25124 -0.24811 Alpha virt. eigenvalues -- 0.02489 0.02685 0.11236 0.11335 0.12985 Alpha virt. eigenvalues -- 0.14317 0.15283 0.17490 0.17982 0.18978 Alpha virt. eigenvalues -- 0.19557 0.19995 0.23967 0.29270 0.31376 Alpha virt. eigenvalues -- 0.36531 0.38770 0.48945 0.49549 0.51485 Alpha virt. eigenvalues -- 0.53733 0.53898 0.58334 0.62163 0.63043 Alpha virt. eigenvalues -- 0.65140 0.66095 0.68122 0.68243 0.71040 Alpha virt. eigenvalues -- 0.75277 0.77497 0.80878 0.85470 0.85725 Alpha virt. eigenvalues -- 0.85975 0.87874 0.89510 0.91409 0.92692 Alpha virt. eigenvalues -- 0.93917 0.95243 0.98145 0.98458 1.10932 Alpha virt. eigenvalues -- 1.12494 1.16416 1.24003 1.33575 1.34262 Alpha virt. eigenvalues -- 1.38529 1.48519 1.49227 1.61316 1.62597 Alpha virt. eigenvalues -- 1.66844 1.71059 1.75783 1.86733 1.88735 Alpha virt. eigenvalues -- 1.89333 1.95102 1.98652 1.98705 2.02343 Alpha virt. eigenvalues -- 2.12199 2.16629 2.20093 2.22304 2.25635 Alpha virt. eigenvalues -- 2.32550 2.36191 2.44861 2.46311 2.50950 Alpha virt. eigenvalues -- 2.59542 2.60957 2.76732 2.80205 2.87479 Alpha virt. eigenvalues -- 2.89964 4.08542 4.14662 4.18870 4.35810 Alpha virt. eigenvalues -- 4.38746 4.51018 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.065568 0.398271 0.361447 0.367801 -0.059233 -0.032967 2 C 0.398271 4.751875 -0.035500 -0.039833 0.367078 0.686446 3 H 0.361447 -0.035500 0.603610 -0.034736 -0.001378 0.000318 4 H 0.367801 -0.039833 -0.034736 0.598464 0.005468 -0.006563 5 H -0.059233 0.367078 -0.001378 0.005468 0.613430 -0.046709 6 C -0.032967 0.686446 0.000318 -0.006563 -0.046709 5.005985 7 H 0.005052 -0.023807 -0.000211 0.000050 -0.008360 0.364667 8 H -0.012900 -0.035092 0.000178 0.007166 0.006192 0.368450 9 C 0.338089 -0.046783 -0.037186 -0.037226 -0.001732 -0.000673 10 C -0.046658 0.002748 0.004960 -0.005614 -0.000463 0.001456 11 H -0.037187 0.004966 -0.003259 -0.002661 -0.000056 -0.000105 12 H -0.037204 -0.005591 -0.002650 0.005247 0.003982 0.000154 13 H -0.001761 -0.000466 -0.000053 0.004007 0.000040 0.000224 14 C -0.000604 0.001418 -0.000107 0.000154 0.000213 -0.000159 15 H -0.000135 -0.000024 0.000003 0.000004 0.000001 0.000010 16 H 0.000213 -0.000008 -0.000007 0.000015 0.000015 0.000006 7 8 9 10 11 12 1 C 0.005052 -0.012900 0.338089 -0.046658 -0.037187 -0.037204 2 C -0.023807 -0.035092 -0.046783 0.002748 0.004966 -0.005591 3 H -0.000211 0.000178 -0.037186 0.004960 -0.003259 -0.002650 4 H 0.000050 0.007166 -0.037226 -0.005614 -0.002661 0.005247 5 H -0.008360 0.006192 -0.001732 -0.000463 -0.000056 0.003982 6 C 0.364667 0.368450 -0.000673 0.001456 -0.000105 0.000154 7 H 0.569664 -0.044167 -0.000134 -0.000024 0.000003 0.000004 8 H -0.044167 0.577601 0.000213 -0.000007 -0.000008 0.000015 9 C -0.000134 0.000213 5.065740 0.398198 0.361437 0.367762 10 C -0.000024 -0.000007 0.398198 4.751738 -0.035555 -0.039804 11 H 0.000003 -0.000008 0.361437 -0.035555 0.603556 -0.034715 12 H 0.000004 0.000015 0.367762 -0.039804 -0.034715 0.598409 13 H 0.000001 0.000018 -0.059325 0.367095 -0.001320 0.005467 14 C 0.000010 0.000006 -0.032950 0.686389 0.000251 -0.006547 15 H 0.000000 0.000000 0.005052 -0.023780 -0.000210 0.000050 16 H 0.000000 0.000000 -0.012898 -0.035077 0.000181 0.007152 13 14 15 16 1 C -0.001761 -0.000604 -0.000135 0.000213 2 C -0.000466 0.001418 -0.000024 -0.000008 3 H -0.000053 -0.000107 0.000003 -0.000007 4 H 0.004007 0.000154 0.000004 0.000015 5 H 0.000040 0.000213 0.000001 0.000015 6 C 0.000224 -0.000159 0.000010 0.000006 7 H 0.000001 0.000010 0.000000 0.000000 8 H 0.000018 0.000006 0.000000 0.000000 9 C -0.059325 -0.032950 0.005052 -0.012898 10 C 0.367095 0.686389 -0.023780 -0.035077 11 H -0.001320 0.000251 -0.000210 0.000181 12 H 0.005467 -0.006547 0.000050 0.007152 13 H 0.613494 -0.046702 -0.008367 0.006193 14 C -0.046702 5.006207 0.364651 0.368444 15 H -0.008367 0.364651 0.569683 -0.044169 16 H 0.006193 0.368444 -0.044169 0.577614 Mulliken charges: 1 1 C -0.307792 2 C -0.025697 3 H 0.144569 4 H 0.138257 5 H 0.121511 6 C -0.340542 7 H 0.137252 8 H 0.132335 9 C -0.307585 10 C -0.025602 11 H 0.144682 12 H 0.138270 13 H 0.121457 14 C -0.340675 15 H 0.137232 16 H 0.132328 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024967 2 C 0.095814 6 C -0.070955 9 C -0.024632 10 C 0.095855 14 C -0.071115 Electronic spatial extent (au): = 754.4893 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0007 Y= -0.4395 Z= 0.0001 Tot= 0.4395 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4143 YY= -37.5882 ZZ= -35.8814 XY= -0.0018 XZ= -0.3480 YZ= 0.0135 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4530 YY= 0.3731 ZZ= 2.0799 XY= -0.0018 XZ= -0.3480 YZ= 0.0135 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0463 YYY= -1.6956 ZZZ= -0.0060 XYY= -0.0130 XXY= 6.9492 XXZ= -0.0615 XZZ= -0.0132 YZZ= 0.6330 YYZ= 0.0168 XYZ= 0.5256 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -724.0862 YYYY= -247.2627 ZZZZ= -99.6291 XXXY= 0.0372 XXXZ= -5.1436 YYYX= -0.0168 YYYZ= 0.0140 ZZZX= -2.0761 ZZZY= 0.0378 XXYY= -141.9588 XXZZ= -125.4503 YYZZ= -59.5027 XXYZ= 0.0050 YYXZ= 3.9763 ZZXY= -0.0185 N-N= 2.166365414397D+02 E-N=-9.753032077902D+02 KE= 2.322189407568D+02 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RB3LYP|6-31G(d)|C6H10|JP1713|19-Ja n-2016|0||# freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultraf ine opt=noeigen||Title Card Required||0,1|C,0.3671927001,-0.4834709073 ,0.0200405538|C,-0.6937244705,0.5007794196,-0.3911446907|H,1.358101808 5,-0.0773700567,-0.2330217456|H,0.2540506042,-1.4111931595,-0.55652477 6|H,-0.6796328818,1.4575439651,0.1348254006|C,-1.6207555354,0.29093633 39,-1.3259153561|H,-2.3583605252,1.0468474011,-1.5821635384|H,-1.67805 91,-0.6479946415,-1.873543488|C,0.3608986557,-0.8069967226,1.534027215 7|C,-0.8860459222,-1.5110719848,1.9953245333|H,1.2357555298,-1.4398489 63,1.7462800105|H,0.4980306262,0.117666365,2.1102984786|H,-1.127566192 7,-2.4368738322,1.4691958655|C,-1.6906016082,-1.0952480767,2.973582219 4|H,-2.5758393513,-1.6544918266,3.2646467668|H,-1.4943636772,-0.176775 1736,3.5237275004||Version=EM64W-G09RevD.01|State=1-A|HF=-234.6107014| RMSD=6.229e-009|RMSF=1.617e-005|Dipole=0.1716266,-0.0205406,-0.0039689 |Quadrupole=0.2942672,0.8388748,-1.133142,0.1058072,0.1399907,1.377028 1|PG=C01 [X(C6H10)]||@ This summer one third of the nation will be ill-housed ill-nourished and ill-clad. Only they call it a vacation. -- Jonas Salk Job cpu time: 0 days 0 hours 11 minutes 24.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 19 13:39:37 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair\chair_ts_opt_hf_321g_reopt_631g_freq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.3671927001,-0.4834709073,0.0200405538 C,0,-0.6937244705,0.5007794196,-0.3911446907 H,0,1.3581018085,-0.0773700567,-0.2330217456 H,0,0.2540506042,-1.4111931595,-0.556524776 H,0,-0.6796328818,1.4575439651,0.1348254006 C,0,-1.6207555354,0.2909363339,-1.3259153561 H,0,-2.3583605252,1.0468474011,-1.5821635384 H,0,-1.6780591,-0.6479946415,-1.873543488 C,0,0.3608986557,-0.8069967226,1.5340272157 C,0,-0.8860459222,-1.5110719848,1.9953245333 H,0,1.2357555298,-1.439848963,1.7462800105 H,0,0.4980306262,0.117666365,2.1102984786 H,0,-1.1275661927,-2.4368738322,1.4691958655 C,0,-1.6906016082,-1.0952480767,2.9735822194 H,0,-2.5758393513,-1.6544918266,3.2646467668 H,0,-1.4943636772,-0.1767751736,3.5237275004 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5044 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1004 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0981 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.5482 calculate D2E/DX2 analytically ! ! R5 R(1,12) 2.1789 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0919 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.3331 calculate D2E/DX2 analytically ! ! R8 R(4,9) 2.1787 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0868 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.0885 calculate D2E/DX2 analytically ! ! R11 R(6,16) 4.8738 calculate D2E/DX2 analytically ! ! R12 R(8,14) 4.8677 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.5045 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.1004 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.0981 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.0919 calculate D2E/DX2 analytically ! ! R17 R(10,14) 1.3331 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0868 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0885 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.3129 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.6665 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 113.6485 calculate D2E/DX2 analytically ! ! A4 A(2,1,12) 97.1255 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 106.488 calculate D2E/DX2 analytically ! ! A6 A(3,1,9) 107.7989 calculate D2E/DX2 analytically ! ! A7 A(3,1,12) 93.7112 calculate D2E/DX2 analytically ! ! A8 A(4,1,12) 137.9825 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 115.6265 calculate D2E/DX2 analytically ! ! A10 A(1,2,6) 125.383 calculate D2E/DX2 analytically ! ! A11 A(5,2,6) 118.9905 calculate D2E/DX2 analytically ! ! A12 A(2,6,7) 121.8569 calculate D2E/DX2 analytically ! ! A13 A(2,6,8) 121.6797 calculate D2E/DX2 analytically ! ! A14 A(2,6,16) 45.5214 calculate D2E/DX2 analytically ! ! A15 A(7,6,8) 116.4634 calculate D2E/DX2 analytically ! ! A16 A(7,6,16) 108.6002 calculate D2E/DX2 analytically ! ! A17 A(8,6,16) 114.7847 calculate D2E/DX2 analytically ! ! A18 A(6,8,14) 65.0648 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 113.6417 calculate D2E/DX2 analytically ! ! A20 A(1,9,11) 107.7925 calculate D2E/DX2 analytically ! ! A21 A(4,9,10) 97.1104 calculate D2E/DX2 analytically ! ! A22 A(4,9,11) 93.7028 calculate D2E/DX2 analytically ! ! A23 A(4,9,12) 138.0019 calculate D2E/DX2 analytically ! ! A24 A(10,9,11) 109.3085 calculate D2E/DX2 analytically ! ! A25 A(10,9,12) 109.6736 calculate D2E/DX2 analytically ! ! A26 A(11,9,12) 106.4843 calculate D2E/DX2 analytically ! ! A27 A(9,10,13) 115.6193 calculate D2E/DX2 analytically ! ! A28 A(9,10,14) 125.397 calculate D2E/DX2 analytically ! ! A29 A(13,10,14) 118.9836 calculate D2E/DX2 analytically ! ! A30 A(8,14,10) 45.2834 calculate D2E/DX2 analytically ! ! A31 A(8,14,15) 108.4251 calculate D2E/DX2 analytically ! ! A32 A(8,14,16) 115.1694 calculate D2E/DX2 analytically ! ! A33 A(10,14,15) 121.844 calculate D2E/DX2 analytically ! ! A34 A(10,14,16) 121.6876 calculate D2E/DX2 analytically ! ! A35 A(15,14,16) 116.4684 calculate D2E/DX2 analytically ! ! A36 A(6,16,14) 64.7464 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -64.4298 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 115.5235 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) 179.1714 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) -0.8752 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,5) 56.0383 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,6) -124.0084 calculate D2E/DX2 analytically ! ! D7 D(12,1,2,5) 32.0544 calculate D2E/DX2 analytically ! ! D8 D(12,1,2,6) -147.9922 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,10) 64.9453 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,11) -173.7516 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,10) -173.7371 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,11) -52.434 calculate D2E/DX2 analytically ! ! D13 D(1,2,6,7) -179.617 calculate D2E/DX2 analytically ! ! D14 D(1,2,6,8) 0.3528 calculate D2E/DX2 analytically ! ! D15 D(1,2,6,16) 95.1947 calculate D2E/DX2 analytically ! ! D16 D(5,2,6,7) 0.3349 calculate D2E/DX2 analytically ! ! D17 D(5,2,6,8) -179.6953 calculate D2E/DX2 analytically ! ! D18 D(5,2,6,16) -84.8534 calculate D2E/DX2 analytically ! ! D19 D(2,6,8,14) 53.3567 calculate D2E/DX2 analytically ! ! D20 D(7,6,8,14) -126.6719 calculate D2E/DX2 analytically ! ! D21 D(16,6,8,14) 1.8117 calculate D2E/DX2 analytically ! ! D22 D(2,6,16,14) -119.0838 calculate D2E/DX2 analytically ! ! D23 D(7,6,16,14) 124.1715 calculate D2E/DX2 analytically ! ! D24 D(8,6,16,14) -8.1495 calculate D2E/DX2 analytically ! ! D25 D(6,8,14,10) -118.7422 calculate D2E/DX2 analytically ! ! D26 D(6,8,14,15) 124.338 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,16) -8.164 calculate D2E/DX2 analytically ! ! D28 D(1,9,10,13) 55.6128 calculate D2E/DX2 analytically ! ! D29 D(1,9,10,14) -124.4657 calculate D2E/DX2 analytically ! ! D30 D(4,9,10,13) 31.6295 calculate D2E/DX2 analytically ! ! D31 D(4,9,10,14) -148.449 calculate D2E/DX2 analytically ! ! D32 D(11,9,10,13) -64.8394 calculate D2E/DX2 analytically ! ! D33 D(11,9,10,14) 115.0821 calculate D2E/DX2 analytically ! ! D34 D(12,9,10,13) 178.7648 calculate D2E/DX2 analytically ! ! D35 D(12,9,10,14) -1.3137 calculate D2E/DX2 analytically ! ! D36 D(9,10,14,8) 95.6566 calculate D2E/DX2 analytically ! ! D37 D(9,10,14,15) -179.5863 calculate D2E/DX2 analytically ! ! D38 D(9,10,14,16) 0.3709 calculate D2E/DX2 analytically ! ! D39 D(13,10,14,8) -84.4243 calculate D2E/DX2 analytically ! ! D40 D(13,10,14,15) 0.3328 calculate D2E/DX2 analytically ! ! D41 D(13,10,14,16) -179.71 calculate D2E/DX2 analytically ! ! D42 D(8,14,16,6) 1.8222 calculate D2E/DX2 analytically ! ! D43 D(10,14,16,6) 53.2481 calculate D2E/DX2 analytically ! ! D44 D(15,14,16,6) -126.7924 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.367193 -0.483471 0.020041 2 6 0 -0.693724 0.500779 -0.391145 3 1 0 1.358102 -0.077370 -0.233022 4 1 0 0.254051 -1.411193 -0.556525 5 1 0 -0.679633 1.457544 0.134825 6 6 0 -1.620756 0.290936 -1.325915 7 1 0 -2.358361 1.046847 -1.582164 8 1 0 -1.678059 -0.647995 -1.873543 9 6 0 0.360899 -0.806997 1.534027 10 6 0 -0.886046 -1.511072 1.995325 11 1 0 1.235756 -1.439849 1.746280 12 1 0 0.498031 0.117666 2.110298 13 1 0 -1.127566 -2.436874 1.469196 14 6 0 -1.690602 -1.095248 2.973582 15 1 0 -2.575839 -1.654492 3.264647 16 1 0 -1.494364 -0.176775 3.523728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504449 0.000000 3 H 1.100391 2.137581 0.000000 4 H 1.098134 2.140390 1.761439 0.000000 5 H 2.208293 1.091898 2.577525 3.095058 0.000000 6 C 2.522547 1.333123 3.194316 2.646527 2.092952 7 H 3.512488 2.118426 4.110492 3.730763 2.436155 8 H 2.792093 2.118042 3.497885 2.459687 3.076312 9 C 1.548181 2.555151 2.156208 2.178733 2.858079 10 C 2.555057 3.127262 3.472352 2.796736 3.509522 11 H 2.156145 3.472393 2.406024 2.503493 3.828888 12 H 2.178913 2.797190 2.503779 3.083648 2.661702 13 H 2.854845 3.504125 3.826663 2.657900 4.140976 14 C 3.651328 3.855185 4.540152 4.042666 3.949347 15 H 4.534335 4.642452 5.495170 4.761179 4.803764 16 H 3.979356 4.052941 4.718009 4.607515 3.849603 6 7 8 9 10 6 C 0.000000 7 H 1.086796 0.000000 8 H 1.088472 1.849379 0.000000 9 C 3.648518 4.532301 3.974188 0.000000 10 C 3.849372 4.637789 4.042317 1.504456 0.000000 11 H 4.538024 5.493620 4.713859 1.100422 2.137554 12 H 4.040649 4.759897 4.603542 1.098133 2.140485 13 H 3.936601 4.791864 3.831062 2.208219 1.091903 14 C 4.517971 5.078316 4.867733 2.522709 1.333119 15 H 5.076429 5.553026 5.312254 3.512509 2.118289 16 H 4.873783 5.321078 5.420916 2.792505 2.118116 11 12 13 14 15 11 H 0.000000 12 H 1.761420 0.000000 13 H 2.579946 3.095037 0.000000 14 C 3.191957 2.646985 2.092880 0.000000 15 H 4.108499 3.731185 2.435829 1.086793 0.000000 16 H 3.494027 2.460511 3.076311 1.088468 1.849421 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.761221 -1.057792 0.145866 2 6 0 -1.492851 0.103773 -0.469642 3 1 0 -1.177869 -1.998456 -0.244538 4 1 0 -0.930785 -1.068370 1.230778 5 1 0 -1.378531 0.215048 -1.549823 6 6 0 -2.248717 0.978949 0.193645 7 1 0 -2.757775 1.795696 -0.311240 8 1 0 -2.388753 0.912228 1.271007 9 6 0 0.759636 -1.057637 -0.143718 10 6 0 1.490291 0.106142 0.468777 11 1 0 1.176895 -1.996909 0.249463 12 1 0 0.929476 -1.071243 -1.228552 13 1 0 1.369880 0.224308 1.547568 14 6 0 2.252491 0.975292 -0.195179 15 1 0 2.760608 1.793630 0.308067 16 1 0 2.399076 0.901716 -1.271219 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8250384 2.0863704 1.7264827 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6365414397 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.72D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair\chair_ts_opt_hf_321g_reopt_631g_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.610701407 A.U. after 1 cycles NFock= 1 Conv=0.42D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.39D+01 4.12D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.48D+00 6.67D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.32D-02 3.18D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 3.64D-05 8.21D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.09D-08 2.00D-05. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.01D-11 4.41D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 5.34D-15 9.48D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 261 with 51 vectors. Isotropic polarizability for W= 0.000000 61.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18791 -10.18772 -10.18452 -10.18450 -10.17336 Alpha occ. eigenvalues -- -10.17332 -0.80810 -0.76347 -0.70967 -0.62942 Alpha occ. eigenvalues -- -0.55324 -0.54872 -0.46609 -0.45443 -0.42902 Alpha occ. eigenvalues -- -0.42858 -0.39370 -0.36681 -0.35616 -0.33406 Alpha occ. eigenvalues -- -0.32993 -0.25124 -0.24811 Alpha virt. eigenvalues -- 0.02489 0.02685 0.11236 0.11335 0.12985 Alpha virt. eigenvalues -- 0.14317 0.15283 0.17489 0.17982 0.18978 Alpha virt. eigenvalues -- 0.19557 0.19995 0.23967 0.29270 0.31376 Alpha virt. eigenvalues -- 0.36531 0.38770 0.48945 0.49549 0.51485 Alpha virt. eigenvalues -- 0.53733 0.53898 0.58334 0.62163 0.63043 Alpha virt. eigenvalues -- 0.65140 0.66095 0.68122 0.68243 0.71040 Alpha virt. eigenvalues -- 0.75277 0.77497 0.80878 0.85470 0.85725 Alpha virt. eigenvalues -- 0.85975 0.87874 0.89510 0.91409 0.92692 Alpha virt. eigenvalues -- 0.93917 0.95243 0.98145 0.98458 1.10932 Alpha virt. eigenvalues -- 1.12494 1.16416 1.24003 1.33575 1.34262 Alpha virt. eigenvalues -- 1.38529 1.48519 1.49227 1.61316 1.62597 Alpha virt. eigenvalues -- 1.66844 1.71059 1.75783 1.86733 1.88735 Alpha virt. eigenvalues -- 1.89333 1.95102 1.98652 1.98705 2.02343 Alpha virt. eigenvalues -- 2.12199 2.16629 2.20093 2.22304 2.25635 Alpha virt. eigenvalues -- 2.32550 2.36191 2.44861 2.46311 2.50950 Alpha virt. eigenvalues -- 2.59542 2.60957 2.76732 2.80205 2.87479 Alpha virt. eigenvalues -- 2.89964 4.08542 4.14662 4.18870 4.35810 Alpha virt. eigenvalues -- 4.38746 4.51018 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.065568 0.398271 0.361447 0.367801 -0.059233 -0.032967 2 C 0.398271 4.751874 -0.035500 -0.039833 0.367078 0.686446 3 H 0.361447 -0.035500 0.603610 -0.034736 -0.001378 0.000318 4 H 0.367801 -0.039833 -0.034736 0.598464 0.005468 -0.006563 5 H -0.059233 0.367078 -0.001378 0.005468 0.613430 -0.046709 6 C -0.032967 0.686446 0.000318 -0.006563 -0.046709 5.005986 7 H 0.005052 -0.023807 -0.000211 0.000050 -0.008360 0.364667 8 H -0.012900 -0.035092 0.000178 0.007166 0.006192 0.368450 9 C 0.338089 -0.046783 -0.037186 -0.037226 -0.001732 -0.000673 10 C -0.046658 0.002748 0.004960 -0.005614 -0.000463 0.001456 11 H -0.037187 0.004966 -0.003259 -0.002661 -0.000056 -0.000105 12 H -0.037204 -0.005591 -0.002650 0.005247 0.003982 0.000154 13 H -0.001761 -0.000466 -0.000053 0.004007 0.000040 0.000224 14 C -0.000604 0.001418 -0.000107 0.000154 0.000213 -0.000159 15 H -0.000135 -0.000024 0.000003 0.000004 0.000001 0.000010 16 H 0.000213 -0.000008 -0.000007 0.000015 0.000015 0.000006 7 8 9 10 11 12 1 C 0.005052 -0.012900 0.338089 -0.046658 -0.037187 -0.037204 2 C -0.023807 -0.035092 -0.046783 0.002748 0.004966 -0.005591 3 H -0.000211 0.000178 -0.037186 0.004960 -0.003259 -0.002650 4 H 0.000050 0.007166 -0.037226 -0.005614 -0.002661 0.005247 5 H -0.008360 0.006192 -0.001732 -0.000463 -0.000056 0.003982 6 C 0.364667 0.368450 -0.000673 0.001456 -0.000105 0.000154 7 H 0.569664 -0.044167 -0.000134 -0.000024 0.000003 0.000004 8 H -0.044167 0.577601 0.000213 -0.000007 -0.000008 0.000015 9 C -0.000134 0.000213 5.065740 0.398198 0.361437 0.367762 10 C -0.000024 -0.000007 0.398198 4.751739 -0.035555 -0.039804 11 H 0.000003 -0.000008 0.361437 -0.035555 0.603556 -0.034715 12 H 0.000004 0.000015 0.367762 -0.039804 -0.034715 0.598409 13 H 0.000001 0.000018 -0.059325 0.367095 -0.001320 0.005467 14 C 0.000010 0.000006 -0.032950 0.686389 0.000251 -0.006547 15 H 0.000000 0.000000 0.005052 -0.023780 -0.000210 0.000050 16 H 0.000000 0.000000 -0.012898 -0.035077 0.000181 0.007152 13 14 15 16 1 C -0.001761 -0.000604 -0.000135 0.000213 2 C -0.000466 0.001418 -0.000024 -0.000008 3 H -0.000053 -0.000107 0.000003 -0.000007 4 H 0.004007 0.000154 0.000004 0.000015 5 H 0.000040 0.000213 0.000001 0.000015 6 C 0.000224 -0.000159 0.000010 0.000006 7 H 0.000001 0.000010 0.000000 0.000000 8 H 0.000018 0.000006 0.000000 0.000000 9 C -0.059325 -0.032950 0.005052 -0.012898 10 C 0.367095 0.686389 -0.023780 -0.035077 11 H -0.001320 0.000251 -0.000210 0.000181 12 H 0.005467 -0.006547 0.000050 0.007152 13 H 0.613494 -0.046702 -0.008367 0.006193 14 C -0.046702 5.006206 0.364651 0.368444 15 H -0.008367 0.364651 0.569683 -0.044169 16 H 0.006193 0.368444 -0.044169 0.577614 Mulliken charges: 1 1 C -0.307792 2 C -0.025696 3 H 0.144569 4 H 0.138257 5 H 0.121511 6 C -0.340542 7 H 0.137252 8 H 0.132335 9 C -0.307585 10 C -0.025603 11 H 0.144682 12 H 0.138270 13 H 0.121457 14 C -0.340674 15 H 0.137232 16 H 0.132328 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024967 2 C 0.095815 6 C -0.070956 9 C -0.024632 10 C 0.095855 14 C -0.071115 APT charges: 1 1 C 0.129480 2 C 0.048621 3 H -0.067197 4 H -0.041194 5 H -0.010899 6 C -0.093367 7 H 0.017743 8 H 0.016792 9 C 0.129721 10 C 0.048653 11 H -0.067396 12 H -0.041171 13 H -0.010865 14 C -0.093370 15 H 0.017672 16 H 0.016778 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.021088 2 C 0.037722 6 C -0.058832 9 C 0.021153 10 C 0.037788 14 C -0.058920 Electronic spatial extent (au): = 754.4893 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0007 Y= -0.4395 Z= 0.0001 Tot= 0.4395 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4143 YY= -37.5882 ZZ= -35.8814 XY= -0.0018 XZ= -0.3480 YZ= 0.0135 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4530 YY= 0.3731 ZZ= 2.0799 XY= -0.0018 XZ= -0.3480 YZ= 0.0135 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0463 YYY= -1.6956 ZZZ= -0.0060 XYY= -0.0130 XXY= 6.9491 XXZ= -0.0615 XZZ= -0.0132 YZZ= 0.6330 YYZ= 0.0168 XYZ= 0.5256 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -724.0863 YYYY= -247.2627 ZZZZ= -99.6291 XXXY= 0.0372 XXXZ= -5.1436 YYYX= -0.0168 YYYZ= 0.0140 ZZZX= -2.0761 ZZZY= 0.0378 XXYY= -141.9588 XXZZ= -125.4503 YYZZ= -59.5027 XXYZ= 0.0050 YYXZ= 3.9763 ZZXY= -0.0185 N-N= 2.166365414397D+02 E-N=-9.753032050945D+02 KE= 2.322189397948D+02 Exact polarizability: 62.585 -0.004 63.756 -7.814 0.056 57.975 Approx polarizability: 78.077 -0.002 92.253 -15.953 0.107 87.437 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.0400 -1.4198 -0.0004 0.0007 0.0009 2.6895 Low frequencies --- 65.4562 101.2377 108.2018 Diagonal vibrational polarizability: 3.3613957 1.9365459 0.6971697 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 65.4562 101.2367 108.2014 Red. masses -- 2.6937 2.2066 2.0201 Frc consts -- 0.0068 0.0133 0.0139 IR Inten -- 0.0212 0.0295 0.0185 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.01 -0.02 -0.07 -0.03 -0.02 -0.07 -0.10 2 6 0.01 -0.07 -0.03 -0.12 -0.12 -0.02 0.12 0.07 0.00 3 1 -0.01 -0.07 0.06 0.05 -0.10 -0.02 0.00 0.01 -0.29 4 1 0.02 0.00 0.02 0.00 -0.07 -0.03 -0.15 -0.22 -0.12 5 1 -0.16 -0.24 -0.06 -0.37 -0.28 -0.06 0.28 0.27 0.04 6 6 0.23 0.12 -0.03 0.13 0.03 0.05 0.09 -0.01 0.07 7 1 0.25 0.11 -0.06 0.07 0.01 0.07 0.20 0.12 0.16 8 1 0.41 0.29 0.01 0.39 0.19 0.09 -0.06 -0.21 0.04 9 6 0.00 -0.05 -0.01 -0.02 0.07 -0.03 0.02 -0.06 0.10 10 6 -0.01 -0.07 0.03 -0.12 0.12 -0.02 -0.12 0.07 -0.01 11 1 0.01 -0.07 -0.06 0.05 0.10 -0.02 0.00 0.01 0.29 12 1 -0.02 0.00 -0.02 0.00 0.07 -0.03 0.15 -0.22 0.12 13 1 0.16 -0.24 0.07 -0.37 0.27 -0.07 -0.28 0.27 -0.05 14 6 -0.23 0.12 0.03 0.13 -0.03 0.05 -0.08 -0.01 -0.07 15 1 -0.25 0.11 0.06 0.07 -0.01 0.07 -0.20 0.12 -0.16 16 1 -0.41 0.29 -0.01 0.39 -0.19 0.10 0.06 -0.21 -0.04 4 5 6 A A A Frequencies -- 264.3660 346.2149 422.9639 Red. masses -- 2.1316 1.7058 2.1040 Frc consts -- 0.0878 0.1205 0.2218 IR Inten -- 0.1329 1.9537 0.3656 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.14 0.07 0.13 -0.01 -0.04 -0.10 -0.04 2 6 0.13 0.00 0.10 -0.02 0.06 -0.06 -0.07 -0.01 0.12 3 1 -0.10 -0.03 0.27 -0.07 0.10 0.21 0.02 -0.02 -0.29 4 1 0.21 0.07 0.16 0.17 0.33 0.01 -0.10 -0.37 -0.05 5 1 0.36 0.04 0.13 -0.27 -0.05 -0.09 -0.07 -0.02 0.11 6 6 0.01 0.02 -0.06 -0.03 -0.02 0.04 -0.08 0.11 -0.03 7 1 0.17 0.04 -0.19 -0.30 -0.14 0.12 0.05 0.07 -0.23 8 1 -0.26 0.03 -0.10 0.24 0.02 0.08 -0.22 0.31 -0.03 9 6 -0.03 -0.03 -0.14 0.07 -0.13 -0.01 0.04 -0.10 0.04 10 6 -0.13 0.00 -0.10 -0.02 -0.06 -0.06 0.07 -0.01 -0.11 11 1 0.10 -0.03 -0.27 -0.07 -0.10 0.21 -0.02 -0.02 0.29 12 1 -0.21 0.07 -0.16 0.17 -0.33 0.01 0.10 -0.36 0.05 13 1 -0.36 0.04 -0.13 -0.27 0.05 -0.10 0.07 -0.02 -0.11 14 6 -0.01 0.02 0.06 -0.03 0.02 0.04 0.08 0.11 0.02 15 1 -0.17 0.04 0.19 -0.30 0.14 0.12 -0.05 0.07 0.22 16 1 0.26 0.03 0.10 0.24 -0.02 0.08 0.21 0.31 0.03 7 8 9 A A A Frequencies -- 438.0110 624.0623 663.5060 Red. masses -- 1.9868 1.4737 1.4005 Frc consts -- 0.2246 0.3381 0.3633 IR Inten -- 0.0633 5.8457 8.9862 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.01 -0.05 0.04 0.01 -0.01 -0.07 0.00 0.04 2 6 -0.02 0.02 0.11 0.12 0.05 0.04 0.09 0.04 0.00 3 1 0.11 0.06 -0.21 -0.05 0.11 -0.16 -0.05 0.12 -0.26 4 1 0.15 -0.23 -0.04 0.00 -0.12 -0.02 -0.29 -0.22 0.00 5 1 -0.19 -0.10 0.08 -0.16 -0.17 -0.01 -0.08 -0.18 -0.04 6 6 -0.08 0.09 -0.03 0.00 -0.03 -0.01 0.01 -0.04 -0.01 7 1 -0.17 -0.10 -0.25 -0.37 -0.33 -0.12 -0.31 -0.24 -0.02 8 1 -0.05 0.39 0.00 0.24 0.21 0.04 0.27 0.06 0.02 9 6 0.11 0.01 -0.05 -0.04 0.01 0.01 -0.07 0.00 0.04 10 6 -0.02 -0.02 0.11 -0.12 0.05 -0.04 0.09 -0.04 0.00 11 1 0.11 -0.06 -0.22 0.05 0.11 0.17 -0.05 -0.12 -0.26 12 1 0.15 0.23 -0.05 0.01 -0.13 0.02 -0.29 0.22 0.00 13 1 -0.20 0.10 0.08 0.16 -0.18 0.01 -0.08 0.17 -0.04 14 6 -0.08 -0.09 -0.03 0.00 -0.03 0.01 0.01 0.04 -0.01 15 1 -0.17 0.10 -0.26 0.37 -0.33 0.13 -0.30 0.24 -0.02 16 1 -0.06 -0.40 0.00 -0.25 0.21 -0.04 0.26 -0.06 0.03 10 11 12 A A A Frequencies -- 834.0118 878.6844 936.6157 Red. masses -- 2.2815 1.7594 1.3427 Frc consts -- 0.9350 0.8003 0.6940 IR Inten -- 0.0859 1.0796 52.4181 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.17 -0.02 0.09 0.00 0.10 0.00 -0.02 0.00 2 6 -0.01 -0.10 0.06 -0.07 0.03 -0.08 -0.03 -0.01 -0.01 3 1 0.39 0.15 -0.31 0.31 0.02 -0.20 0.02 -0.03 0.02 4 1 -0.01 -0.16 -0.04 -0.19 -0.25 0.05 0.01 0.00 0.01 5 1 0.10 -0.06 0.08 0.05 -0.01 -0.07 0.01 0.01 0.00 6 6 0.05 -0.06 0.00 -0.04 0.06 -0.02 0.09 0.07 0.01 7 1 0.28 -0.02 -0.16 -0.05 0.25 0.30 -0.41 -0.27 -0.04 8 1 -0.13 0.03 -0.02 0.11 -0.22 -0.02 -0.35 -0.28 -0.06 9 6 -0.09 0.17 0.02 0.09 0.00 0.10 0.00 0.02 0.00 10 6 0.01 -0.10 -0.06 -0.07 -0.03 -0.08 -0.03 0.01 -0.01 11 1 -0.39 0.15 0.31 0.31 -0.02 -0.20 0.02 0.03 0.02 12 1 0.01 -0.16 0.04 -0.19 0.25 0.05 0.01 0.00 0.00 13 1 -0.10 -0.06 -0.08 0.05 0.01 -0.07 0.01 -0.01 0.00 14 6 -0.05 -0.06 0.00 -0.04 -0.06 -0.02 0.09 -0.08 0.02 15 1 -0.28 -0.02 0.16 -0.05 -0.25 0.30 -0.43 0.29 -0.05 16 1 0.13 0.03 0.02 0.11 0.22 -0.02 -0.38 0.30 -0.07 13 14 15 A A A Frequencies -- 937.9377 949.6189 992.8107 Red. masses -- 1.3512 1.2889 1.8911 Frc consts -- 0.7003 0.6848 1.0983 IR Inten -- 21.3358 3.9416 1.0459 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.02 -0.01 -0.09 -0.02 -0.17 -0.01 2 6 0.03 0.02 0.00 0.02 0.00 0.01 0.04 0.07 -0.01 3 1 -0.01 0.02 -0.02 -0.05 -0.10 0.20 0.02 -0.30 0.29 4 1 0.00 -0.04 0.01 0.01 0.32 -0.09 0.25 0.06 0.04 5 1 0.00 -0.04 -0.01 -0.16 0.23 0.01 0.11 0.06 -0.01 6 6 -0.10 -0.07 -0.02 0.01 -0.04 0.05 -0.05 0.04 -0.02 7 1 0.39 0.32 0.11 0.18 -0.13 -0.28 -0.29 0.02 0.17 8 1 0.42 0.26 0.07 -0.15 0.31 0.04 0.29 0.04 0.03 9 6 0.00 0.00 -0.01 -0.02 -0.01 0.09 -0.02 0.17 -0.01 10 6 -0.03 0.02 0.00 -0.02 0.00 -0.01 0.04 -0.07 -0.01 11 1 0.01 0.02 0.02 0.06 -0.10 -0.20 0.02 0.30 0.29 12 1 0.00 -0.04 -0.01 -0.01 0.32 0.09 0.25 -0.06 0.04 13 1 0.00 -0.04 0.01 0.16 0.23 -0.01 0.11 -0.06 -0.01 14 6 0.09 -0.06 0.02 0.00 -0.04 -0.05 -0.05 -0.04 -0.02 15 1 -0.36 0.30 -0.11 -0.18 -0.13 0.28 -0.29 -0.02 0.17 16 1 -0.39 0.24 -0.06 0.15 0.31 -0.05 0.29 -0.04 0.03 16 17 18 A A A Frequencies -- 1033.1463 1033.4136 1043.4339 Red. masses -- 1.4706 1.1317 1.6436 Frc consts -- 0.9248 0.7121 1.0543 IR Inten -- 5.1027 8.8958 0.7014 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.04 -0.03 0.03 0.01 0.00 0.14 -0.05 -0.04 2 6 -0.04 -0.01 -0.02 -0.06 -0.03 -0.03 0.03 0.05 -0.01 3 1 0.19 -0.11 0.07 0.13 -0.04 0.01 0.18 -0.09 0.04 4 1 0.20 -0.05 -0.01 -0.15 0.03 -0.02 0.27 -0.03 -0.02 5 1 0.31 0.25 0.04 0.38 0.45 0.06 -0.40 -0.21 -0.09 6 6 -0.02 0.04 -0.01 0.01 0.00 0.02 -0.02 0.03 -0.01 7 1 -0.20 -0.02 0.08 -0.14 -0.19 -0.12 0.10 0.19 0.12 8 1 0.22 0.09 0.03 0.19 0.30 0.06 -0.21 -0.20 -0.04 9 6 -0.12 -0.04 0.02 0.00 -0.02 0.01 -0.14 -0.05 0.04 10 6 0.06 -0.02 0.03 -0.04 0.03 -0.03 -0.03 0.05 0.01 11 1 -0.22 -0.12 -0.07 0.08 0.01 -0.01 -0.18 -0.09 -0.04 12 1 -0.14 -0.04 0.02 -0.19 -0.04 -0.02 -0.27 -0.03 0.02 13 1 -0.42 0.39 -0.07 0.28 -0.36 0.05 0.40 -0.22 0.09 14 6 0.01 0.03 0.00 0.01 0.01 0.02 0.02 0.03 0.01 15 1 0.24 -0.08 -0.03 -0.08 0.17 -0.14 -0.10 0.19 -0.12 16 1 -0.28 0.19 -0.05 0.12 -0.26 0.06 0.20 -0.20 0.05 19 20 21 A A A Frequencies -- 1062.0982 1203.7854 1252.2219 Red. masses -- 1.3214 2.1091 1.1762 Frc consts -- 0.8782 1.8007 1.0867 IR Inten -- 12.3619 0.0336 0.0068 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.03 -0.02 0.03 -0.15 -0.07 0.00 0.02 2 6 0.03 0.06 -0.06 0.02 -0.07 0.13 0.04 0.02 0.01 3 1 0.24 -0.16 0.06 -0.13 -0.03 0.12 0.57 -0.32 0.11 4 1 -0.26 0.11 -0.01 0.00 0.36 -0.14 -0.17 0.07 0.01 5 1 -0.40 0.12 -0.09 0.18 -0.26 0.13 -0.03 -0.05 0.00 6 6 0.00 -0.02 0.04 -0.02 0.04 -0.05 -0.01 0.01 0.00 7 1 0.14 -0.05 -0.16 -0.13 0.13 0.20 -0.07 -0.01 0.02 8 1 -0.24 0.15 0.02 0.17 -0.22 -0.04 0.01 0.03 0.01 9 6 0.01 0.06 0.03 0.02 0.03 0.15 0.07 0.00 -0.02 10 6 0.03 -0.06 -0.06 -0.02 -0.07 -0.13 -0.04 0.02 -0.01 11 1 0.24 0.17 0.06 0.13 -0.03 -0.12 -0.58 -0.32 -0.11 12 1 -0.26 -0.11 -0.01 0.00 0.36 0.14 0.18 0.08 0.00 13 1 -0.40 -0.12 -0.10 -0.18 -0.26 -0.13 0.03 -0.05 0.00 14 6 0.00 0.02 0.04 0.02 0.04 0.05 0.01 0.01 0.00 15 1 0.14 0.05 -0.16 0.13 0.13 -0.20 0.07 -0.01 -0.03 16 1 -0.25 -0.15 0.02 -0.17 -0.22 0.04 -0.02 0.03 -0.01 22 23 24 A A A Frequencies -- 1260.8729 1335.5292 1335.9499 Red. masses -- 1.3918 1.2068 1.2615 Frc consts -- 1.3036 1.2683 1.3266 IR Inten -- 2.6037 2.9636 0.2014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.06 0.02 -0.02 0.03 0.00 0.00 0.02 2 6 -0.03 0.05 -0.09 -0.01 -0.01 0.05 0.00 -0.01 0.06 3 1 -0.14 0.09 -0.05 -0.19 0.09 0.00 0.03 0.01 -0.02 4 1 0.48 -0.37 0.13 0.02 -0.08 0.03 -0.06 0.00 0.01 5 1 0.01 0.04 -0.08 -0.38 0.52 0.07 -0.34 0.45 0.08 6 6 0.02 -0.03 0.04 0.03 -0.02 -0.07 0.02 -0.01 -0.07 7 1 0.10 -0.10 -0.15 0.01 0.00 -0.02 0.00 0.01 -0.01 8 1 -0.09 0.12 0.03 0.17 -0.23 -0.07 0.17 -0.22 -0.07 9 6 -0.02 0.01 0.06 0.02 0.02 0.02 0.00 0.00 -0.03 10 6 -0.03 -0.05 -0.09 -0.01 0.01 0.04 0.00 -0.01 -0.07 11 1 -0.12 -0.08 -0.05 -0.20 -0.09 0.00 0.00 0.02 0.02 12 1 0.47 0.37 0.13 0.03 0.08 0.03 0.06 -0.01 -0.02 13 1 0.01 -0.04 -0.08 -0.33 -0.44 0.06 0.40 0.53 -0.09 14 6 0.02 0.03 0.04 0.02 0.01 -0.06 -0.02 -0.01 0.08 15 1 0.10 0.10 -0.15 0.01 0.00 -0.02 0.00 0.01 0.01 16 1 -0.09 -0.12 0.03 0.15 0.19 -0.06 -0.20 -0.25 0.08 25 26 27 A A A Frequencies -- 1367.2344 1381.2287 1473.6598 Red. masses -- 1.3108 1.3718 1.1713 Frc consts -- 1.4436 1.5419 1.4987 IR Inten -- 1.2677 6.7640 0.8468 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.02 -0.05 0.08 -0.08 0.02 0.03 0.00 -0.01 2 6 -0.01 0.03 0.01 0.00 -0.02 -0.04 -0.04 0.06 0.01 3 1 0.07 -0.07 0.02 -0.56 0.22 -0.02 -0.02 -0.07 0.19 4 1 0.63 -0.18 0.06 -0.22 0.09 -0.03 -0.20 -0.11 -0.03 5 1 0.01 0.01 0.01 0.06 -0.06 -0.05 0.09 -0.15 0.01 6 6 0.01 -0.02 -0.01 -0.01 0.01 0.02 -0.01 0.01 0.02 7 1 0.05 -0.08 -0.13 -0.03 0.05 0.10 0.18 -0.14 -0.40 8 1 0.09 -0.08 -0.01 -0.13 0.15 0.02 0.23 -0.33 0.02 9 6 0.10 0.02 0.05 0.08 0.08 0.02 -0.03 0.00 0.01 10 6 0.01 0.03 -0.01 0.00 0.02 -0.04 0.04 0.06 -0.01 11 1 -0.07 -0.07 -0.02 -0.56 -0.22 -0.02 0.02 -0.07 -0.19 12 1 -0.63 -0.18 -0.06 -0.22 -0.09 -0.03 0.20 -0.11 0.03 13 1 -0.01 0.01 -0.01 0.06 0.06 -0.05 -0.09 -0.15 -0.01 14 6 -0.01 -0.02 0.01 -0.01 -0.01 0.02 0.01 0.01 -0.02 15 1 -0.05 -0.08 0.13 -0.03 -0.05 0.10 -0.18 -0.14 0.39 16 1 -0.09 -0.08 0.01 -0.13 -0.15 0.02 -0.23 -0.33 -0.02 28 29 30 A A A Frequencies -- 1478.5158 1505.4418 1515.8419 Red. masses -- 1.2023 1.0976 1.1228 Frc consts -- 1.5485 1.4656 1.5200 IR Inten -- 1.7508 10.2825 0.1709 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 0.02 0.05 -0.03 0.00 -0.06 0.04 2 6 0.05 -0.06 -0.01 0.01 -0.01 0.00 -0.02 0.02 0.00 3 1 0.09 0.02 -0.10 -0.08 -0.13 0.46 0.12 0.10 -0.44 4 1 0.14 0.00 0.03 -0.19 -0.45 -0.06 0.12 0.46 0.05 5 1 -0.11 0.17 0.00 -0.02 -0.01 -0.01 0.05 -0.04 0.00 6 6 0.01 -0.01 -0.03 0.00 0.00 0.00 -0.01 0.01 0.01 7 1 -0.19 0.15 0.42 -0.02 0.03 0.06 0.06 -0.05 -0.15 8 1 -0.24 0.34 -0.02 -0.05 0.05 0.00 0.09 -0.11 0.02 9 6 -0.03 -0.02 0.01 0.02 -0.05 -0.03 0.00 -0.06 -0.04 10 6 0.05 0.06 -0.01 0.01 0.01 0.00 0.02 0.02 0.00 11 1 0.09 -0.02 -0.10 -0.08 0.13 0.47 -0.12 0.10 0.44 12 1 0.14 0.00 0.03 -0.19 0.46 -0.06 -0.12 0.45 -0.05 13 1 -0.12 -0.17 0.00 -0.02 0.01 -0.01 -0.05 -0.04 0.00 14 6 0.01 0.01 -0.03 0.00 0.00 0.00 0.01 0.01 -0.01 15 1 -0.19 -0.15 0.42 -0.03 -0.03 0.07 -0.06 -0.05 0.15 16 1 -0.24 -0.34 -0.02 -0.05 -0.05 0.00 -0.09 -0.11 -0.02 31 32 33 A A A Frequencies -- 1734.2900 1734.3315 3013.3362 Red. masses -- 4.5217 4.4758 1.0639 Frc consts -- 8.0131 7.9320 5.6917 IR Inten -- 7.1033 6.7249 14.9011 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.01 -0.03 0.03 0.01 -0.02 -0.04 0.00 2 6 -0.20 0.25 0.12 0.14 -0.17 -0.08 0.00 0.00 0.00 3 1 0.07 -0.07 0.01 -0.03 0.04 -0.04 0.24 0.55 0.24 4 1 -0.08 0.12 -0.02 0.08 -0.06 0.02 0.04 -0.01 -0.27 5 1 0.16 -0.26 0.15 -0.11 0.18 -0.10 0.00 0.00 0.00 6 6 0.18 -0.21 -0.14 -0.12 0.14 0.10 0.00 0.00 0.00 7 1 -0.03 -0.06 0.37 0.02 0.04 -0.26 0.00 0.00 0.00 8 1 -0.19 0.32 -0.19 0.14 -0.22 0.13 0.00 0.00 0.01 9 6 -0.02 -0.04 0.00 -0.04 -0.04 0.01 -0.02 0.05 0.00 10 6 0.14 0.17 -0.09 0.20 0.25 -0.12 0.00 0.00 0.00 11 1 -0.05 -0.05 0.00 -0.05 -0.06 -0.05 0.24 -0.56 0.24 12 1 0.05 0.09 0.01 0.11 0.10 0.03 0.04 0.01 -0.28 13 1 -0.11 -0.18 -0.10 -0.16 -0.26 -0.14 0.00 0.00 0.00 14 6 -0.12 -0.14 0.10 -0.18 -0.20 0.14 0.00 0.00 0.00 15 1 0.02 -0.05 -0.25 0.03 -0.06 -0.37 0.00 0.00 0.00 16 1 0.13 0.22 0.13 0.19 0.31 0.19 0.00 0.00 0.01 34 35 36 A A A Frequencies -- 3024.7378 3058.1107 3073.2256 Red. masses -- 1.0632 1.0992 1.0976 Frc consts -- 5.7309 6.0568 6.1077 IR Inten -- 62.3927 5.3070 36.4486 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.01 0.00 -0.02 -0.06 0.00 -0.02 -0.06 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 3 1 0.23 0.53 0.23 0.13 0.29 0.11 0.10 0.23 0.09 4 1 0.05 -0.01 -0.34 -0.09 -0.01 0.61 -0.10 0.00 0.64 5 1 0.00 0.00 -0.01 0.00 0.01 -0.05 0.01 0.01 -0.10 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 8 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 9 6 0.02 -0.04 -0.01 0.00 -0.02 0.06 0.00 0.02 -0.06 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 11 1 -0.23 0.52 -0.23 -0.13 0.29 -0.11 0.10 -0.23 0.09 12 1 -0.05 -0.01 0.33 0.09 -0.01 -0.61 -0.10 0.01 0.64 13 1 0.00 0.00 0.01 -0.01 0.01 0.05 0.01 -0.01 -0.10 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 16 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 3134.0499 3135.4442 3155.0159 Red. masses -- 1.0833 1.0839 1.0659 Frc consts -- 6.2692 6.2783 6.2512 IR Inten -- 0.1419 52.4205 8.8753 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.01 0.00 -0.06 0.01 0.00 -0.06 0.01 0.00 -0.02 3 1 0.01 0.03 0.01 0.01 0.03 0.01 0.00 0.01 0.00 4 1 0.00 0.00 0.04 -0.02 0.00 0.09 0.00 0.00 0.00 5 1 -0.07 -0.07 0.65 -0.07 -0.07 0.69 -0.02 -0.01 0.16 6 6 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.03 0.03 0.03 7 1 -0.07 0.12 -0.08 -0.08 0.12 -0.08 0.19 -0.32 0.21 8 1 -0.01 -0.01 0.09 -0.01 -0.01 0.08 0.07 0.04 -0.57 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 10 6 -0.01 0.01 0.06 0.01 0.00 -0.05 0.00 0.00 -0.01 11 1 -0.01 0.03 -0.01 0.01 -0.03 0.01 0.00 -0.01 0.00 12 1 0.00 0.00 -0.04 -0.02 0.00 0.09 0.00 0.00 0.00 13 1 0.08 -0.08 -0.69 -0.07 0.07 0.65 -0.02 0.01 0.14 14 6 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.02 -0.03 0.03 15 1 0.08 0.13 0.08 -0.07 -0.11 -0.07 0.18 0.29 0.19 16 1 0.01 -0.01 -0.10 -0.01 0.01 0.08 0.07 -0.04 -0.53 40 41 42 A A A Frequencies -- 3155.3046 3233.1347 3233.3602 Red. masses -- 1.0664 1.1155 1.1155 Frc consts -- 6.2555 6.8700 6.8710 IR Inten -- 4.0767 10.5677 32.2688 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 3 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 5 1 0.02 0.02 -0.16 -0.01 -0.01 0.08 0.01 0.01 -0.07 6 6 0.02 -0.03 -0.03 -0.02 0.04 -0.06 0.02 -0.03 0.05 7 1 -0.18 0.29 -0.19 0.29 -0.46 0.28 -0.23 0.38 -0.23 8 1 -0.06 -0.04 0.52 -0.06 -0.02 0.46 0.05 0.02 -0.38 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 13 1 -0.02 0.02 0.17 0.01 -0.01 -0.06 0.01 -0.01 -0.08 14 6 -0.03 -0.03 0.03 0.02 0.03 0.05 0.02 0.04 0.06 15 1 0.19 0.31 0.20 -0.24 -0.38 -0.23 -0.28 -0.46 -0.28 16 1 0.07 -0.05 -0.57 0.05 -0.02 -0.38 0.07 -0.03 -0.46 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 309.82477 865.014781045.32828 X 0.99996 -0.00002 -0.00880 Y 0.00002 1.00000 0.00024 Z 0.00880 -0.00024 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27956 0.10013 0.08286 Rotational constants (GHZ): 5.82504 2.08637 1.72648 Zero-point vibrational energy 374014.9 (Joules/Mol) 89.39171 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.18 145.66 155.68 380.36 498.13 (Kelvin) 608.55 630.20 897.89 954.64 1199.96 1264.23 1347.58 1349.48 1366.29 1428.43 1486.47 1486.85 1501.27 1528.12 1731.98 1801.67 1814.11 1921.53 1922.13 1967.14 1987.28 2120.27 2127.25 2165.99 2180.96 2495.25 2495.31 4335.51 4351.92 4399.93 4421.68 4509.19 4511.20 4539.36 4539.77 4651.75 4652.08 Zero-point correction= 0.142455 (Hartree/Particle) Thermal correction to Energy= 0.149743 Thermal correction to Enthalpy= 0.150687 Thermal correction to Gibbs Free Energy= 0.110814 Sum of electronic and zero-point Energies= -234.468247 Sum of electronic and thermal Energies= -234.460959 Sum of electronic and thermal Enthalpies= -234.460014 Sum of electronic and thermal Free Energies= -234.499887 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 93.965 25.425 83.919 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.129 Vibrational 92.188 19.463 17.660 Vibration 1 0.597 1.971 4.286 Vibration 2 0.604 1.948 3.430 Vibration 3 0.606 1.943 3.301 Vibration 4 0.671 1.738 1.633 Vibration 5 0.724 1.583 1.183 Vibration 6 0.785 1.420 0.882 Vibration 7 0.798 1.387 0.833 Q Log10(Q) Ln(Q) Total Bot 0.106926D-50 -50.970918 -117.364875 Total V=0 0.357754D+15 14.553584 33.510866 Vib (Bot) 0.193082D-63 -63.714258 -146.707500 Vib (Bot) 1 0.315273D+01 0.498687 1.148270 Vib (Bot) 2 0.202672D+01 0.306794 0.706418 Vib (Bot) 3 0.189359D+01 0.277287 0.638476 Vib (Bot) 4 0.733119D+00 -0.134825 -0.310447 Vib (Bot) 5 0.534209D+00 -0.272289 -0.626968 Vib (Bot) 6 0.414198D+00 -0.382792 -0.881410 Vib (Bot) 7 0.395297D+00 -0.403076 -0.928118 Vib (V=0) 0.646017D+02 1.810244 4.168241 Vib (V=0) 1 0.369214D+01 0.567278 1.306205 Vib (V=0) 2 0.258748D+01 0.412878 0.950686 Vib (V=0) 3 0.245849D+01 0.390669 0.899548 Vib (V=0) 4 0.138739D+01 0.142199 0.327425 Vib (V=0) 5 0.123170D+01 0.090504 0.208392 Vib (V=0) 6 0.114928D+01 0.060425 0.139133 Vib (V=0) 7 0.113739D+01 0.055908 0.128732 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.189471D+06 5.277543 12.151991 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019306 0.000026905 -0.000006625 2 6 -0.000025399 -0.000007863 -0.000038075 3 1 -0.000013575 -0.000001918 -0.000001923 4 1 -0.000002964 -0.000019986 0.000010397 5 1 -0.000011753 -0.000012696 0.000009973 6 6 0.000023954 0.000013279 0.000019726 7 1 0.000002983 -0.000002195 0.000001776 8 1 0.000005631 0.000012215 0.000008292 9 6 0.000015722 -0.000017606 0.000003880 10 6 -0.000024514 0.000005079 0.000043936 11 1 -0.000014235 0.000002591 -0.000005734 12 1 0.000005653 0.000010752 -0.000001243 13 1 0.000000237 0.000008016 0.000000287 14 6 0.000024413 -0.000023075 -0.000035193 15 1 0.000001926 0.000007535 0.000013280 16 1 -0.000007385 -0.000001031 -0.000022754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043936 RMS 0.000016184 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040799 RMS 0.000008044 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00034 0.00095 0.00241 0.00787 0.01014 Eigenvalues --- 0.01257 0.01379 0.01606 0.01773 0.01972 Eigenvalues --- 0.02287 0.02544 0.04463 0.04483 0.04728 Eigenvalues --- 0.05384 0.06467 0.07434 0.07761 0.07944 Eigenvalues --- 0.08371 0.08810 0.11078 0.12110 0.12487 Eigenvalues --- 0.12580 0.14543 0.17812 0.22148 0.28409 Eigenvalues --- 0.28774 0.29267 0.31077 0.32729 0.32863 Eigenvalues --- 0.34617 0.34904 0.35124 0.36246 0.36273 Eigenvalues --- 0.56262 0.60785 Angle between quadratic step and forces= 74.27 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00222227 RMS(Int)= 0.00000317 Iteration 2 RMS(Cart)= 0.00000364 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84300 0.00001 0.00000 0.00003 0.00003 2.84302 R2 2.07944 -0.00001 0.00000 -0.00001 -0.00001 2.07942 R3 2.07517 0.00001 0.00000 0.00003 0.00003 2.07520 R4 2.92564 0.00001 0.00000 0.00000 0.00001 2.92564 R5 4.11755 0.00000 0.00000 -0.00026 -0.00026 4.11729 R6 2.06339 -0.00001 0.00000 -0.00001 -0.00001 2.06338 R7 2.51924 -0.00004 0.00000 -0.00008 -0.00008 2.51916 R8 4.11721 0.00000 0.00000 0.00008 0.00008 4.11728 R9 2.05375 0.00000 0.00000 -0.00001 -0.00001 2.05373 R10 2.05691 -0.00001 0.00000 -0.00004 -0.00004 2.05688 R11 9.21012 -0.00001 0.00000 -0.00538 -0.00539 9.20473 R12 9.19868 0.00000 0.00000 0.00605 0.00605 9.20473 R13 2.84301 0.00001 0.00000 0.00001 0.00001 2.84302 R14 2.07950 -0.00001 0.00000 -0.00007 -0.00007 2.07942 R15 2.07517 0.00001 0.00000 0.00003 0.00003 2.07520 R16 2.06340 -0.00001 0.00000 -0.00002 -0.00002 2.06338 R17 2.51923 -0.00004 0.00000 -0.00008 -0.00007 2.51916 R18 2.05374 0.00000 0.00000 -0.00001 -0.00001 2.05373 R19 2.05691 -0.00001 0.00000 -0.00003 -0.00003 2.05688 A1 1.90787 0.00000 0.00000 -0.00006 -0.00006 1.90781 A2 1.91404 0.00001 0.00000 0.00014 0.00014 1.91418 A3 1.98354 0.00001 0.00000 -0.00010 -0.00010 1.98344 A4 1.69516 0.00001 0.00000 -0.00012 -0.00011 1.69504 A5 1.85857 0.00000 0.00000 0.00001 0.00001 1.85858 A6 1.88145 0.00000 0.00000 -0.00002 -0.00002 1.88143 A7 1.63557 0.00000 0.00000 -0.00016 -0.00016 1.63541 A8 2.40825 -0.00001 0.00000 0.00012 0.00011 2.40836 A9 2.01806 -0.00001 0.00000 -0.00011 -0.00011 2.01795 A10 2.18835 0.00001 0.00000 0.00015 0.00015 2.18850 A11 2.07678 -0.00001 0.00000 -0.00004 -0.00004 2.07673 A12 2.12680 0.00000 0.00000 -0.00001 -0.00002 2.12679 A13 2.12371 0.00000 0.00000 -0.00001 -0.00001 2.12370 A14 0.79450 0.00000 0.00000 -0.00226 -0.00225 0.79224 A15 2.03267 0.00000 0.00000 0.00003 0.00003 2.03270 A16 1.89543 0.00000 0.00000 -0.00149 -0.00149 1.89395 A17 2.00337 0.00000 0.00000 0.00342 0.00342 2.00679 A18 1.13560 0.00000 0.00000 -0.00285 -0.00285 1.13274 A19 1.98342 0.00001 0.00000 0.00001 0.00002 1.98344 A20 1.88133 0.00000 0.00000 0.00009 0.00009 1.88143 A21 1.69490 0.00000 0.00000 0.00015 0.00015 1.69504 A22 1.63542 -0.00001 0.00000 -0.00001 -0.00001 1.63541 A23 2.40859 0.00000 0.00000 -0.00022 -0.00022 2.40836 A24 1.90779 0.00000 0.00000 0.00002 0.00002 1.90781 A25 1.91417 0.00001 0.00000 0.00001 0.00001 1.91418 A26 1.85850 0.00000 0.00000 0.00008 0.00008 1.85858 A27 2.01794 0.00000 0.00000 0.00001 0.00001 2.01795 A28 2.18859 0.00001 0.00000 -0.00009 -0.00009 2.18850 A29 2.07666 0.00000 0.00000 0.00008 0.00008 2.07674 A30 0.79035 0.00000 0.00000 0.00190 0.00190 0.79224 A31 1.89238 0.00001 0.00000 0.00157 0.00157 1.89395 A32 2.01008 -0.00001 0.00000 -0.00329 -0.00330 2.00679 A33 2.12658 0.00001 0.00000 0.00021 0.00021 2.12679 A34 2.12385 0.00000 0.00000 -0.00015 -0.00015 2.12370 A35 2.03276 -0.00001 0.00000 -0.00006 -0.00006 2.03270 A36 1.13004 0.00001 0.00000 0.00270 0.00271 1.13274 D1 -1.12451 -0.00001 0.00000 -0.00392 -0.00392 -1.12843 D2 2.01627 -0.00001 0.00000 -0.00404 -0.00404 2.01223 D3 3.12713 -0.00001 0.00000 -0.00398 -0.00398 3.12315 D4 -0.01528 -0.00001 0.00000 -0.00410 -0.00410 -0.01938 D5 0.97805 0.00000 0.00000 -0.00405 -0.00405 0.97400 D6 -2.16435 0.00000 0.00000 -0.00417 -0.00417 -2.16853 D7 0.55946 -0.00001 0.00000 -0.00414 -0.00414 0.55532 D8 -2.58295 -0.00001 0.00000 -0.00426 -0.00426 -2.58721 D9 1.13351 -0.00001 0.00000 -0.00021 -0.00021 1.13330 D10 -3.03254 0.00000 0.00000 -0.00011 -0.00011 -3.03265 D11 -3.03228 0.00000 0.00000 -0.00037 -0.00037 -3.03265 D12 -0.91515 0.00000 0.00000 -0.00027 -0.00027 -0.91542 D13 -3.13491 0.00000 0.00000 0.00030 0.00030 -3.13461 D14 0.00616 0.00000 0.00000 0.00028 0.00028 0.00643 D15 1.66146 0.00000 0.00000 0.00421 0.00421 1.66567 D16 0.00584 0.00000 0.00000 0.00018 0.00017 0.00602 D17 -3.13628 0.00000 0.00000 0.00015 0.00015 -3.13612 D18 -1.48097 0.00000 0.00000 0.00409 0.00409 -1.47688 D19 0.93125 0.00000 0.00000 -0.00105 -0.00105 0.93020 D20 -2.21084 0.00000 0.00000 -0.00107 -0.00107 -2.21191 D21 0.03162 0.00000 0.00000 0.00017 0.00017 0.03179 D22 -2.07841 0.00000 0.00000 0.00277 0.00278 -2.07563 D23 2.16720 0.00000 0.00000 0.00114 0.00114 2.16834 D24 -0.14224 0.00000 0.00000 -0.00051 -0.00051 -0.14274 D25 -2.07244 0.00000 0.00000 -0.00319 -0.00318 -2.07562 D26 2.17011 0.00000 0.00000 -0.00176 -0.00176 2.16834 D27 -0.14249 0.00000 0.00000 -0.00025 -0.00025 -0.14274 D28 0.97063 0.00000 0.00000 0.00337 0.00337 0.97400 D29 -2.17234 0.00000 0.00000 0.00381 0.00381 -2.16853 D30 0.55204 -0.00001 0.00000 0.00327 0.00327 0.55531 D31 -2.59092 0.00000 0.00000 0.00371 0.00371 -2.58721 D32 -1.13166 0.00000 0.00000 0.00323 0.00323 -1.12843 D33 2.00856 0.00000 0.00000 0.00366 0.00366 2.01222 D34 3.12003 0.00000 0.00000 0.00312 0.00312 3.12315 D35 -0.02293 0.00000 0.00000 0.00355 0.00355 -0.01938 D36 1.66952 -0.00001 0.00000 -0.00385 -0.00385 1.66568 D37 -3.13437 0.00000 0.00000 -0.00024 -0.00024 -3.13461 D38 0.00647 0.00000 0.00000 -0.00004 -0.00004 0.00643 D39 -1.47348 -0.00001 0.00000 -0.00340 -0.00340 -1.47688 D40 0.00581 0.00000 0.00000 0.00021 0.00021 0.00602 D41 -3.13653 0.00000 0.00000 0.00041 0.00041 -3.13612 D42 0.03180 0.00000 0.00000 -0.00001 -0.00001 0.03179 D43 0.92936 0.00000 0.00000 0.00085 0.00084 0.93020 D44 -2.21295 0.00000 0.00000 0.00103 0.00103 -2.21192 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.008145 0.001800 NO RMS Displacement 0.002222 0.001200 NO Predicted change in Energy=-2.264213D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-262|Freq|RB3LYP|6-31G(d)|C6H10|JP1713|19-Ja n-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq||Title Card Required||0,1|C,0.3671927001,-0.4834709073,0.0200 405538|C,-0.6937244705,0.5007794196,-0.3911446907|H,1.3581018085,-0.07 73700567,-0.2330217456|H,0.2540506042,-1.4111931595,-0.556524776|H,-0. 6796328818,1.4575439651,0.1348254006|C,-1.6207555354,0.2909363339,-1.3 259153561|H,-2.3583605252,1.0468474011,-1.5821635384|H,-1.6780591,-0.6 479946415,-1.873543488|C,0.3608986557,-0.8069967226,1.5340272157|C,-0. 8860459222,-1.5110719848,1.9953245333|H,1.2357555298,-1.439848963,1.74 62800105|H,0.4980306262,0.117666365,2.1102984786|H,-1.1275661927,-2.43 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File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 19 13:42:13 2016.